N-cycloheptyl-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 750501
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCCCC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-19-11-7-6-8-16(19)14-23-15-17(12-13-20(23)24)21(25)22-18-9-4-2-3-5-10-18/h6-8,11,17-18H,2-5,9-10,12-15H2,1H3,(H,22,25)
• InChIKey: PTECJYVVWYAMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-cycloheptyl-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.613841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6946616
• LogD (pH = 7.4): 2.6946619
• Log P: 2.6946619
• 摩尔折射率: 101.2514 cm^3
• 极化性: 39.5844 Å^3
• 极化表面积: 58.64 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: 3.02
• LOG S: -3.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4