1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 413724
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(C(=O)CCCc2sccc2)CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CCCc1cccs1
• InChI: InChI=1S/C18H25N3OS/c22-18(6-1-4-17-5-2-15-23-17)20-12-7-16(8-13-20)9-14-21-11-3-10-19-21/h2-3,5,10-11,15-16H,1,4,6-9,12-14H2
• InChIKey: KCQHVZSBIPUKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-[4-(2-thienyl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1182442
• LogD (pH = 7.4): 3.1183789
• Log P: 3.1183805
• 摩尔折射率: 105.1475 cm^3
• 极化性: 36.038685 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7