Terikalant , CAS No.132338-79-5

CAS: 132338-79-5 Cat. No.: T667936 분자식: C₂₄H₃₁NO₃ 분자량: 381.5

Synonyms

Terikalant | Terikalant [INN] | RP-58866 | G8ZMP77RGJ | 1-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidine | Terikalant (INN) | Terikalantum | Terikalantum [INN-Latin] | UNII-G8ZMP77RGJ | RP62719 | DTXSID70923752 | CHEBI:17784

Storage

Room temperature

Specifications

동의어

Terikalant | Terikalant [INN] | RP-58866 | G8ZMP77RGJ | 1-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidine | Terikalant (INN) | Terikalantum | Terikalantum [INN-Latin] | UNII-G8ZMP77RGJ | RP62719 | DTXSID70923752 | CHEBI:17784

보관 조건

Room temperature

제품 특성

ALogP

4.7

이름과 식별자

정식 스마일

COC1=C(C=C(C=C1)C2CCN(CC2)CCC3CCOC4=CC=CC=C34)OC

IUPAC Name

1-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidine

InChIKey

UIZPEXQHMIZQPQ-IBGZPJMESA-N

INCHI

1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3/t19-/m0/s1

이성체 SMILES

COC1=C(C=C(C=C1)C2CCN(CC2)CC[C@H]3CCOC4=CC=CC=C34)OC

분자량

381.5

Reaxy-Rn

8648111

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8648111&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Dimethoxybenzenes 1-benzopyrans Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Chromane - Benzopyran - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Oxacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (4 Activities)

Discover Target: KCNH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

작용 메커니즘

화학 및 물리적 특성

• 분자량: 381.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 381.23 Da
• Monoisotopic Mass: 381.23 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 465.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 132338-79-5, the molecular formula is C24H31NO3, and the molecular weight is 381.5 g/mol. InChIKey UIZPEXQHMIZQPQ-IBGZPJMESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.