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

• ChemBase编号: 352003
• 分子式: C21H27F3N2O2
• 平均质量: 396.4464896
• 单一同位素质量: 396.20246277
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)CCN1CCCC1=O
• InChI: InChI=1S/C21H27F3N2O2/c22-21(23,24)18-6-1-4-16(14-18)8-9-17-5-2-12-26(15-17)20(28)10-13-25-11-3-7-19(25)27/h1,4,6,14,17H,2-3,5,7-13,15H2
• InChIKey: NQRPAORMEWMQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-oxo-3-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-oxo-3-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propyl]pyrrolidin-2-one
• 别名: 1-[3-oxo-3-(3-{2-[3-(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: 38.0496 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: -4.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6