5-[(4-methoxyphenyl)methyl]-5-{3-oxo-3-[3-(2-phenylacetyl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 671079
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)OC)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)N2CCCC(C2)C(=O)Cc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C28H34N2O4/c1-34-24-11-9-22(10-12-24)19-28(15-13-26(32)29-28)16-14-27(33)30-17-5-8-23(20-30)25(31)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,23H,5,8,13-20H2,1H3,(H,29,32)
• InChIKey: WJCBXGCIDHCSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methoxyphenyl)methyl]-5-{3-oxo-3-[3-(2-phenylacetyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(4-methoxyphenyl)methyl]-5-{3-oxo-3-[3-(2-phenylacetyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-(4-methoxybenzyl)-5-{3-oxo-3-[3-(phenylacetyl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.162845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2964392
• LogD (pH = 7.4): 3.2964396
• Log P: 3.2964396
• 摩尔折射率: 131.304 cm^3
• 极化性: 51.09293 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.75
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8