1-benzyl-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 427825
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)O)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C25H28N2O4/c1-18-7-5-6-10-21(18)25(15-22(29)26-13-11-20(28)12-14-26)16-23(30)27(24(25)31)17-19-8-3-2-4-9-19/h2-10,20,28H,11-17H2,1H3
• InChIKey: ZXHGRRXUJPOGDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7836994
• LogD (pH = 7.4): 1.7836995
• Log P: 1.7836996
• 摩尔折射率: 117.6087 cm^3
• 极化性: 45.435562 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.67
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5