1-cyclopropyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 495075
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O3/c22-21(23,24)15-6-4-5-14(11-15)20(12-17(27)25-9-2-1-3-10-25)13-18(28)26(19(20)29)16-7-8-16/h4-6,11,16H,1-3,7-10,12-13H2
• InChIKey: OFWUOZJIAXBENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-[2-oxo-2-(1-piperidinyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4215245
• LogD (pH = 7.4): 2.4215245
• Log P: 2.4215245
• 摩尔折射率: 99.5575 cm^3
• 极化性: 37.563065 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.52
• LOG S: -5.54
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4