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

• ChemBase编号: 724319
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cccnc1
• InChI: InChI=1S/C19H27N3O2/c23-18-10-9-16(14-22(18)17-7-3-1-2-4-8-17)19(24)21-13-15-6-5-11-20-12-15/h5-6,11-12,16-17H,1-4,7-10,13-14H2,(H,21,24)
• InChIKey: OXBYKVLXLSAFJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.433971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5621214
• LogD (pH = 7.4): 1.633647
• Log P: 1.6346607
• 摩尔折射率: 92.6313 cm^3
• 极化性: 36.168633 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