1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 435743
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C15H23N5O2/c16-14(21)11-5-4-8-19(9-11)15(22)13-10-20(18-17-13)12-6-2-1-3-7-12/h10-12H,1-9H2,(H2,16,21)
• InChIKey: XTCNMOIBKFVWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.434107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9254187
• LogD (pH = 7.4): 0.9254188
• Log P: 0.9254188
• 摩尔折射率: 92.8825 cm^3
• 极化性: 30.937649 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.6
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3