1-benzyl-3-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 791195
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)(c1cnccc1)O)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C30H31N3O4/c1-22-8-5-6-12-25(22)29(19-27(35)33(28(29)36)21-23-9-3-2-4-10-23)18-26(34)32-16-13-30(37,14-17-32)24-11-7-15-31-20-24/h2-12,15,20,37H,13-14,16-19,21H2,1H3
• InChIKey: MXGVFGUTWJYNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-benzyl-3-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 1-benzyl-3-{2-[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]-2-oxoethyl}-3-(2-methylphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.785555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1597884
• LogD (pH = 7.4): 2.2135274
• Log P: 2.214269
• 摩尔折射率: 139.954 cm^3
• 极化性: 54.123024 Å^3

Provided by Chembridge

• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -6.09