1-cyclopropyl-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 498284
• 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)N1CCC(CC1)OC)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O4/c1-31-17-7-9-26(10-8-17)18(28)12-21(13-19(29)27(20(21)30)16-5-6-16)14-3-2-4-15(11-14)22(23,24)25/h2-4,11,16-17H,5-10,12-13H2,1H3
• InChIKey: MDZDJAYJAQPBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-[2-(4-methoxy-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5323445
• LogD (pH = 7.4): 1.5323446
• Log P: 1.5323446
• 摩尔折射率: 105.891 cm^3
• 极化性: 40.13776 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 1.01
• LOG S: -5.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4