1-cycloheptyl-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 621720
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccccn1
• InChI: InChI=1S/C19H27N3O2/c23-18-11-10-15(14-22(18)17-8-3-1-2-4-9-17)19(24)21-13-16-7-5-6-12-20-16/h5-7,12,15,17H,1-4,8-11,13-14H2,(H,21,24)
• InChIKey: BFSVSHCQFGETLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.314899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6981499
• LogD (pH = 7.4): 1.7159011
• Log P: 1.7161326
• 摩尔折射率: 92.1091 cm^3
• 极化性: 36.16947 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.49
• LOG S: -1.57
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4