3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 415140
• 分子式: C28H32N2O6
• 平均质量: 492.56348
• 单一同位素质量: 492.22603675
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)c2ccccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)c1ccccc1)c1ccccc1OC
• InChI: InChI=1S/C28H32N2O6/c1-35-16-15-30-25(32)18-28(27(30)34,22-12-6-7-13-23(22)36-2)17-24(31)29-14-8-11-21(19-29)26(33)20-9-4-3-5-10-20/h3-7,9-10,12-13,21H,8,11,14-19H2,1-2H3
• InChIKey: NAGWETQYSZTQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 16.391195
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0063558
• LogD (pH = 7.4): 2.0063558
• Log P: 2.0063558
• 摩尔折射率: 133.7823 cm^3
• 极化性: 51.861683 Å^3
• 极化表面积: 93.22 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: 0
• Log P: 2.82
• LOG S: -4.25
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 7