4-[4-(3-aminopentan-3-yl)-1H-1,2,3-triazol-1-yl]-N-cycloheptylpiperidine-1-carboxamide

• ChemBase编号: 601337
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: c1(nnn(c1)C1CCN(C(=O)NC2CCCCCC2)CC1)C(N)(CC)CC
• Canonical SMILES: CCC(c1nnn(c1)C1CCN(CC1)C(=O)NC1CCCCCC1)(CC)N
• InChI: InChI=1S/C20H36N6O/c1-3-20(21,4-2)18-15-26(24-23-18)17-11-13-25(14-12-17)19(27)22-16-9-7-5-6-8-10-16/h15-17H,3-14,21H2,1-2H3,(H,22,27)
• InChIKey: PCGHCPJEVWNHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-aminopentan-3-yl)-1H-1,2,3-triazol-1-yl]-N-cycloheptylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-(3-aminopentan-3-yl)-1,2,3-triazol-1-yl]-N-cycloheptylpiperidine-1-carboxamide
• 别名: 4-[4-(1-amino-1-ethylpropyl)-1H-1,2,3-triazol-1-yl]-N-cycloheptyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.849607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20448494
• LogD (pH = 7.4): 1.1967858
• Log P: 2.6617155
• 摩尔折射率: 118.4357 cm^3
• 极化性: 41.81935 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.85
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5