1-[3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 631015
• 分子式: C21H27F3N2O2
• 平均质量: 396.4464896
• 单一同位素质量: 396.20246277
• SMILES: C(c1c(CCC2CN(C(=O)CCN3C(=O)CCC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)CCN1CCCC1=O
• InChI: InChI=1S/C21H27F3N2O2/c22-21(23,24)18-7-2-1-6-17(18)10-9-16-5-3-13-26(15-16)20(28)11-14-25-12-4-8-19(25)27/h1-2,6-7,16H,3-5,8-15H2
• InChIKey: JGADNCXEUHXZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propyl]pyrrolidin-2-one
• 别名: 1-[3-oxo-3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1156008
• LogD (pH = 7.4): 3.115601
• Log P: 3.115601
• 摩尔折射率: 101.4385 cm^3
• 极化性: 38.05039 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.61
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6