5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 344076
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCCC(C2)C(=O)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C28H34N2O5/c1-34-23-11-10-20(17-24(23)35-2)18-28(14-12-25(31)29-28)15-13-26(32)30-16-6-9-22(19-30)27(33)21-7-4-3-5-8-21/h3-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,1-2H3,(H,29,31)
• InChIKey: MKWMWZJYAARMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[3-(3-benzoylpiperidin-1-yl)-3-oxopropyl]-5-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-[3-(3-benzoyl-1-piperidinyl)-3-oxopropyl]-5-(3,4-dimethoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.919021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7290416
• LogD (pH = 7.4): 2.729042
• Log P: 2.7290423
• 摩尔折射率: 133.3113 cm^3
• 极化性: 51.75725 Å^3
• 极化表面积: 84.94 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: 2.84
• LOG S: -3.25
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7