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

• ChemBase编号: 477679
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCC(C(c2ccccc2)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)C(c1ccccc1)O)c1cccc(c1)OC
• InChI: InChI=1S/C28H34N2O6/c1-35-16-15-30-25(32)19-28(27(30)34,22-9-6-10-23(17-22)36-2)18-24(31)29-13-11-21(12-14-29)26(33)20-7-4-3-5-8-20/h3-10,17,21,26,33H,11-16,18-19H2,1-2H3
• InChIKey: OBILKIQNZKPFPP-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)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-(2-{4-[hydroxy(phenyl)methyl]-1-piperidinyl}-2-oxoethyl)-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 14.222523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5859991
• LogD (pH = 7.4): 1.5859991
• Log P: 1.5859993
• 摩尔折射率: 134.5624 cm^3
• 极化性: 52.420895 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.05
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 7