3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 540836
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c19-18(20,21)14-5-3-4-13(10-14)12-24-9-6-22-17(26)15(24)11-16(25)23-7-1-2-8-23/h3-5,10,15H,1-2,6-9,11-12H2,(H,22,26)
• InChIKey: PXZQYGHKWTZMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.653949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2135077
• LogD (pH = 7.4): 1.4840022
• Log P: 1.4888422
• 摩尔折射率: 91.0948 cm^3
• 极化性: 34.184536 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -1.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4