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

• ChemBase编号: 839532
• 分子式: C23H25ClN2O4S
• 平均质量: 460.9736
• 单一同位素质量: 460.12235597
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(C(c2sccc2)O)CC1)c1c(Cl)cccc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
• InChI: InChI=1S/C23H25ClN2O4S/c1-25-19(27)13-23(22(25)30,16-5-2-3-6-17(16)24)14-20(28)26-10-8-15(9-11-26)21(29)18-7-4-12-31-18/h2-7,12,15,21,29H,8-11,13-14H2,1H3
• InChIKey: NOHLLUCDLSXOPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.307572
• LogD (pH = 7.4): 2.307572
• Log P: 2.3075721
• 摩尔折射率: 118.7504 cm^3
• 极化性: 46.104218 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: 1.91
• LOG S: -5.45
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5