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

• ChemBase编号: 330106
• 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(c2c(C)cccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCC(C2)c2ccccc2C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H27FN2O3/c1-17-7-3-4-11-21(17)18-8-6-12-28(16-18)23(30)15-25(14-22(29)27(2)24(25)31)19-9-5-10-20(26)13-19/h3-5,7,9-11,13,18H,6,8,12,14-16H2,1-2H3
• InChIKey: KWXKHPVHPDNKSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.634193
• 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: 44.48051 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: 3.52
• LOG S: -6.26
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4