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

• ChemBase编号: 475471
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(CC(C(=O)NCCc2c(Cl)cccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H29ClN2O2/c22-19-10-6-5-7-16(19)13-14-23-21(26)17-11-12-20(25)24(15-17)18-8-3-1-2-4-9-18/h5-7,10,17-18H,1-4,8-9,11-15H2,(H,23,26)
• InChIKey: TZGNIHDQNZFLOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.203446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7450387
• LogD (pH = 7.4): 3.745039
• Log P: 3.745039
• 摩尔折射率: 104.348 cm^3
• 极化性: 40.778225 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5