1-cyclopropyl-3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 521007
• 分子式: C22H25F3N2O4
• 平均质量: 438.4401096
• 单一同位素质量: 438.17664195
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CO)CCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: OCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O4/c23-22(24,25)15-5-3-4-14(10-15)21(12-19(30)27(20(21)31)16-7-8-16)11-18(29)26-9-2-1-6-17(26)13-28/h3-5,10,16-17,28H,1-2,6-9,11-13H2
• InChIKey: CWLIKOVXGWJKSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7911894
• LogD (pH = 7.4): 1.7911897
• Log P: 1.7911897
• 摩尔折射率: 105.52 cm^3
• 极化性: 40.07095 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.2
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5