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

• ChemBase编号: 630605
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCCC1)Nc1ccc(n2nnnc2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H22N6O2/c1-28-18-6-4-5-15(13-18)19-7-2-3-12-25(19)20(27)22-16-8-10-17(11-9-16)26-14-21-23-24-26/h4-6,8-11,13-14,19H,2-3,7,12H2,1H3,(H,22,27)
• InChIKey: STGDXCZXBLJKDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.839122
• LogD (pH = 7.4): 2.839122
• Log P: 2.839122
• 摩尔折射率: 109.214 cm^3
• 极化性: 40.421093 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4