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

• ChemBase编号: 711826
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(C(c2ccccc2)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCC(CC2)C(c2ccccc2)O)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H30N2O5/c1-27-22(29)16-26(25(27)32,20-9-6-10-21(15-20)33-2)17-23(30)28-13-11-19(12-14-28)24(31)18-7-4-3-5-8-18/h3-10,15,19,24,31H,11-14,16-17H2,1-2H3
• InChIKey: CDKGCXBAXMEARR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6329746
• LogD (pH = 7.4): 1.6329746
• Log P: 1.6329747
• 摩尔折射率: 123.5189 cm^3
• 极化性: 48.03624 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.02
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5