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

• ChemBase编号: 403627
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N2O2/c21-20(22,23)16-6-3-5-15(13-16)14-19(27)25-11-2-1-7-17(25)9-12-24-10-4-8-18(24)26/h3,5-6,13,17H,1-2,4,7-12,14H2
• InChIKey: GTNLDFRLVGDTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[3-(trifluoromethyl)phenyl]acetyl}-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): 2.5718868
• LogD (pH = 7.4): 2.5718868
• Log P: 2.5718868
• 摩尔折射率: 96.8181 cm^3
• 极化性: 36.29683 Å^3
• 极化表面积: 40.62 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: 2.65
• LOG S: -4.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6