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

• ChemBase编号: 415916
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cnccc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-22(13-17-8-5-11-21-12-17)20(25)18-9-10-19(24)23(15-18)14-16-6-3-2-4-7-16/h5,8,11-12,16,18H,2-4,6-7,9-10,13-15H2,1H3
• InChIKey: GNULGOXXRANQAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6564951
• LogD (pH = 7.4): 1.727771
• Log P: 1.7287809
• 摩尔折射率: 97.6578 cm^3
• 极化性: 38.008873 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.05
• LOG S: -2.27
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5