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

• ChemBase编号: 543710
• 分子式: C28H29F3N2O3
• 平均质量: 498.5366696
• 单一同位素质量: 498.21302746
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(c2cc(ccc2)C)CCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C28H29F3N2O3/c1-18-5-2-6-19(13-18)20-7-4-12-32(17-20)24(34)15-27(16-25(35)33(26(27)36)23-10-11-23)21-8-3-9-22(14-21)28(29,30)31/h2-3,5-6,8-9,13-14,20,23H,4,7,10-12,15-17H2,1H3
• InChIKey: WPEGYHZKSSAUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-{2-[3-(3-methylphenyl)-1-piperidinyl]-2-oxoethyl}-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): 4.4337225
• LogD (pH = 7.4): 4.433723
• Log P: 4.433723
• 摩尔折射率: 129.1653 cm^3
• 极化性: 48.789074 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.58
• LOG S: -8.31
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5