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

• ChemBase编号: 380398
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(CC(C(=O)N(Cc2c(Cl)cccc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1Cl)C)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C21H29ClN2O2/c1-23(14-16-8-6-7-11-19(16)22)21(26)17-12-13-20(25)24(15-17)18-9-4-2-3-5-10-18/h6-8,11,17-18H,2-5,9-10,12-15H2,1H3
• InChIKey: ZZYKTQZONXVYLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.1

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6800535
• LogD (pH = 7.4): 3.680054
• Log P: 3.680054
• 摩尔折射率: 104.4897 cm^3
• 极化性: 40.77794 Å^3
• 极化表面积: 40.62 Å^2