1-[2-(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 620864
• 分子式: C19H24F4N2O
• 平均质量: 372.4002728
• 单一同位素质量: 372.18247628
• SMILES: C(c1cc(c(CN2C(CCN3C(=O)CCC3)CCCC2)cc1)F)(F)(F)F
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C19H24F4N2O/c20-17-12-15(19(21,22)23)7-6-14(17)13-25-9-2-1-4-16(25)8-11-24-10-3-5-18(24)26/h6-7,12,16H,1-5,8-11,13H2
• InChIKey: NJUAAZWFXABTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-(2-{1-[2-fluoro-4-(trifluoromethyl)benzyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8908725
• LogD (pH = 7.4): 2.6571736
• Log P: 3.377828
• 摩尔折射率: 92.654 cm^3
• 极化性: 34.47368 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6