5-methyl-5-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)pyrrolidin-2-one

• ChemBase编号: 668902
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: C(c1cc(N2CCN(C(=O)CCC3(NC(=O)CC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C1CCC(N1)(C)CCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-18(7-5-16(26)23-18)8-6-17(27)25-11-9-24(10-12-25)15-4-2-3-14(13-15)19(20,21)22/h2-4,13H,5-12H2,1H3,(H,23,26)
• InChIKey: SLKFVGQCPBUBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)pyrrolidin-2-one
• IUPAC传统名: 5-methyl-5-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)pyrrolidin-2-one
• 别名: 5-methyl-5-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}propyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.281475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0203981
• LogD (pH = 7.4): 2.0208833
• Log P: 2.0208895
• 摩尔折射率: 96.2432 cm^3
• 极化性: 35.648083 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: 2
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4