1-cyclopropyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 374323
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(C)CCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c1-14-5-2-3-10-26(14)18(28)12-21(13-19(29)27(20(21)30)17-8-9-17)15-6-4-7-16(11-15)22(23,24)25/h4,6-7,11,14,17H,2-3,5,8-10,12-13H2,1H3
• InChIKey: QWBNRIJBVLBYIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.577633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8380995
• LogD (pH = 7.4): 2.8380997
• Log P: 2.8380997
• 摩尔折射率: 103.9763 cm^3
• 极化性: 39.3809 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: 3.04
• LOG S: -5.68
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4