1-cycloheptyl-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 602483
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(CC(C(=O)NCc2ncc[nH]2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C17H26N4O2/c22-16-8-7-13(17(23)20-11-15-18-9-10-19-15)12-21(16)14-5-3-1-2-4-6-14/h9-10,13-14H,1-8,11-12H2,(H,18,19)(H,20,23)
• InChIKey: UUQUTTWUNDSYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-(1H-imidazol-2-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.572108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1735981
• LogD (pH = 7.4): 0.78199196
• Log P: 0.8070296
• 摩尔折射率: 87.07 cm^3
• 极化性: 33.900368 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.15
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4