N-cyclopropyl-1-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 565707
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nnnn1c1ccccc1)NC1CC1
• InChI: InChI=1S/C21H29N7O/c29-20(22-17-8-9-17)16-5-4-12-27(15-16)18-10-13-26(14-11-18)21-23-24-25-28(21)19-6-2-1-3-7-19/h1-3,6-7,16-18H,4-5,8-15H2,(H,22,29)
• InChIKey: VLZCTUWPYZCSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(1-phenyl-1H-tetrazol-5-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.458412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4041622
• LogD (pH = 7.4): -0.016188396
• Log P: 1.9410863
• 摩尔折射率: 114.5039 cm^3
• 极化性: 43.123436 Å^3
• 极化表面积: 79.18 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: 1.18
• LOG S: -3.09
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5