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

• ChemBase编号: 378813
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(CC(C(=O)N(Cc2cnccc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)C)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-22(14-16-7-6-12-21-13-16)20(25)17-10-11-19(24)23(15-17)18-8-4-2-3-5-9-18/h6-7,12-13,17-18H,2-5,8-11,14-15H2,1H3
• InChIKey: SXNRKYHLPZLFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-6-oxo-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-6-oxo-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cycloheptyl-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): 1.7860509
• LogD (pH = 7.4): 1.857327
• Log P: 1.8583368
• 摩尔折射率: 97.528 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4