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

• ChemBase编号: 504737
• 分子式: C24H28N2O5S
• 平均质量: 456.55452
• 单一同位素质量: 456.17189301
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(C(c2sccc2)O)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCC(CC2)C(c2cccs2)O)CC(=O)N(C1=O)C
• InChI: InChI=1S/C24H28N2O5S/c1-25-20(27)14-24(23(25)30,17-6-3-4-7-18(17)31-2)15-21(28)26-11-9-16(10-12-26)22(29)19-8-5-13-32-19/h3-8,13,16,22,29H,9-12,14-15H2,1-2H3
• InChIKey: RNOXHZMBXVSOJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.12
• LOG S: -5.06
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 120.4088 cm^3
• 极化性: 46.732506 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.816719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.545856
• LogD (pH = 7.4): 1.545856
• Log P: 1.5458561