1-cyclohexyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 468035
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: n1nc([nH]n1)CNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C14H24N6O/c21-14(15-10-13-16-18-19-17-13)11-6-8-20(9-7-11)12-4-2-1-3-5-12/h11-12H,1-10H2,(H,15,21)(H,16,17,18,19)
• InChIKey: MYZIRJPIFIXXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-(1H-tetrazol-5-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.1133094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4972544
• LogD (pH = 7.4): -1.4793004
• Log P: -1.4804066
• 摩尔折射率: 82.3033 cm^3
• 极化性: 30.63942 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 0.62
• LOG S: -1.86
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4