1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 385452
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N3O2S/c23-19(18-5-4-17(25-18)16-3-1-14-24-16)21-11-6-15(7-12-21)8-13-22-10-2-9-20-22/h2,4-5,9-10,15-16H,1,3,6-8,11-14H2
• InChIKey: YYOWCAKMXBIHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7227223
• LogD (pH = 7.4): 2.7228568
• Log P: 2.7228584
• 摩尔折射率: 110.3025 cm^3
• 极化性: 37.665386 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5