3-(2-fluorophenyl)-1-methyl-3-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 371364
• 分子式: C25H27FN2O3
• 平均质量: 422.4918832
• 单一同位素质量: 422.20057095
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(c2cc(ccc2)C)CCC1)c1c(F)cccc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C25H27FN2O3/c1-17-7-5-8-18(13-17)19-9-6-12-28(16-19)23(30)15-25(14-22(29)27(2)24(25)31)20-10-3-4-11-21(20)26/h3-5,7-8,10-11,13,19H,6,9,12,14-16H2,1-2H3
• InChIKey: ILWZZIOCYXWARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-methyl-3-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-methyl-3-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-methyl-3-{2-[3-(3-methylphenyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.542408
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2330115
• LogD (pH = 7.4): 3.2330117
• Log P: 3.2330117
• 摩尔折射率: 116.1968 cm^3
• 极化性: 44.480217 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -6.17
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4