N-(2-chloro-6-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 717157
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-14-6-4-8-16(20)18(14)21-19(25)23-12-3-2-7-15(23)10-13-22-11-5-9-17(22)24/h4,6,8,15H,2-3,5,7,9-13H2,1H3,(H,21,25)
• InChIKey: INYNLHSRIRHKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.13861
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8848634
• LogD (pH = 7.4): 2.884856
• Log P: 2.8848636
• 摩尔折射率: 101.1003 cm^3
• 极化性: 38.173347 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4