2-[2-(pyridin-2-yl)ethyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 832188
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N1C(CCc2ncccc2)CCCC1)Nc1cc(n2nnnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C20H23N7O/c28-20(23-17-7-5-9-19(14-17)27-15-22-24-25-27)26-13-4-2-8-18(26)11-10-16-6-1-3-12-21-16/h1,3,5-7,9,12,14-15,18H,2,4,8,10-11,13H2,(H,23,28)
• InChIKey: UHLJTPIPHBABHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-2-yl)ethyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(pyridin-2-yl)ethyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-(2-pyridin-2-ylethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.131812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3389175
• LogD (pH = 7.4): 2.3856342
• Log P: 2.386267
• 摩尔折射率: 109.5261 cm^3
• 极化性: 40.69009 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.19
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5