N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide

• ChemBase编号: 440431
• 分子式: C34H39N3O6
• 平均质量: 585.68996
• 单一同位素质量: 585.28388598
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCc2cc(c(cc2)OC)OC)C)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C34H39N3O6/c1-35(17-13-24-11-12-29(42-3)30(22-24)43-4)32(38)25-15-18-36(19-16-25)28-10-6-9-27-31(28)34(40)37(33(27)39)20-14-23-7-5-8-26(21-23)41-2/h5-12,21-22,25H,13-20H2,1-4H3
• InChIKey: WUUWJJVJULGWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[2-(3-methoxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2917953
• LogD (pH = 7.4): 4.2919164
• Log P: 4.291918
• 摩尔折射率: 166.7624 cm^3
• 极化性: 62.755764 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.82
• LOG S: -6.47
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8