4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-N-(cyclohexylmethyl)piperidine-1-carboxamide

• ChemBase编号: 662797
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)NCC2CCCCC2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C16H28N6O/c17-10-14-12-22(20-19-14)15-6-8-21(9-7-15)16(23)18-11-13-4-2-1-3-5-13/h12-13,15H,1-11,17H2,(H,18,23)
• InChIKey: FFFJYNDLFREFEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0783367
• LogD (pH = 7.4): -0.41273886
• Log P: 0.48558462
• 摩尔折射率: 100.3103 cm^3
• 极化性: 34.465725 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.92
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4