1-cycloheptyl-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 539443
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(CC(C(=O)NCCc2cnccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1cccnc1
• InChI: InChI=1S/C20H29N3O2/c24-19-10-9-17(15-23(19)18-7-3-1-2-4-8-18)20(25)22-13-11-16-6-5-12-21-14-16/h5-6,12,14,17-18H,1-4,7-11,13,15H2,(H,22,25)
• InChIKey: IOFUKOVIBSUPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[2-(3-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.656202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8324301
• LogD (pH = 7.4): 1.9220164
• Log P: 1.923322
• 摩尔折射率: 97.3863 cm^3
• 极化性: 38.01079 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5