5-[(3,4-dimethoxyphenyl)methyl]-5-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 342386
• 分子式: C29H38N2O5
• 平均质量: 494.62242
• 单一同位素质量: 494.27807233
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)OC)OC)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N2CCCC(C2)COc2ccc(cc2)C)CCC(=O)N1
• InChI: InChI=1S/C29H38N2O5/c1-21-6-9-24(10-7-21)36-20-23-5-4-16-31(19-23)28(33)13-15-29(14-12-27(32)30-29)18-22-8-11-25(34-2)26(17-22)35-3/h6-11,17,23H,4-5,12-16,18-20H2,1-3H3,(H,30,32)
• InChIKey: FXXHPDLIVCRKPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4135742
• LogD (pH = 7.4): 3.413575
• Log P: 3.4135752
• 摩尔折射率: 139.0109 cm^3
• 极化性: 54.143265 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.31
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8