2-[2-(2-oxopyrrolidin-1-yl)ethyl]-N-[2-(propan-2-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 745661
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1c(C(C)C)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)18-9-3-4-10-19(18)22-21(26)24-14-6-5-8-17(24)12-15-23-13-7-11-20(23)25/h3-4,9-10,16-17H,5-8,11-15H2,1-2H3,(H,22,26)
• InChIKey: BYCOCMPYNCRXKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441787
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0124066
• LogD (pH = 7.4): 3.0124063
• Log P: 3.0124066
• 摩尔折射率: 105.4451 cm^3
• 极化性: 39.955406 Å^3
• 极化表面积: 52.65 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: 2.89
• LOG S: -4.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5