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

• ChemBase编号: 682247
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccccc1)(CC(=O)N1CCCCC1c1nccn1C)c1ccccc1C
• InChI: InChI=1S/C29H32N4O3/c1-21-10-6-7-13-23(21)29(19-26(35)33(28(29)36)20-22-11-4-3-5-12-22)18-25(34)32-16-9-8-14-24(32)27-30-15-17-31(27)2/h3-7,10-13,15,17,24H,8-9,14,16,18-20H2,1-2H3
• InChIKey: YNZZSBKUFMTVCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.558111
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.92363
• LogD (pH = 7.4): 3.4159033
• Log P: 3.430808
• 摩尔折射率: 137.5628 cm^3
• 极化性: 52.980587 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.57
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6