3-(2-chlorophenyl)-3-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 401517
• 分子式: C26H29ClN2O4
• 平均质量: 468.97246
• 单一同位素质量: 468.1815851
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(C(Cc2ccccc2)O)CC1)c1c(Cl)cccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C26H29ClN2O4/c1-28-23(31)16-26(25(28)33,20-9-5-6-10-21(20)27)17-24(32)29-13-11-19(12-14-29)22(30)15-18-7-3-2-4-8-18/h2-10,19,22,30H,11-17H2,1H3
• InChIKey: QIAZFNSPMUGCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-3-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-3-{2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.834398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6833518
• LogD (pH = 7.4): 2.6833518
• Log P: 2.683352
• 摩尔折射率: 126.6155 cm^3
• 极化性: 49.16221 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.9
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6