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

• ChemBase编号: 319851
• 分子式: C29H36N2O5
• 平均质量: 492.60654
• 单一同位素质量: 492.26242226
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCC(C(Cc2ccccc2)O)CC1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)C(Cc1ccccc1)O)c1ccccc1C
• InChI: InChI=1S/C29H36N2O5/c1-21-8-6-7-11-24(21)29(20-27(34)31(28(29)35)16-17-36-2)19-26(33)30-14-12-23(13-15-30)25(32)18-22-9-4-3-5-10-22/h3-11,23,25,32H,12-20H2,1-2H3
• InChIKey: POXYTOJGKSDDSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.545753
• LogD (pH = 7.4): 2.545753
• Log P: 2.545753
• 摩尔折射率: 137.8954 cm^3
• 极化性: 53.42159 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.6
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 8