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

• ChemBase编号: 737261
• 分子式: C31H42N4O5
• 平均质量: 550.68898
• 单一同位素质量: 550.31552046
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCN(CC)CC)CC)CC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(c(c1)OC)OC)CCN(CC)CC
• InChI: InChI=1S/C31H42N4O5/c1-6-32(7-2)18-19-33(8-3)29(36)23-14-16-34(17-15-23)25-11-9-10-24-28(25)31(38)35(30(24)37)21-22-12-13-26(39-4)27(20-22)40-5/h9-13,20,23H,6-8,14-19,21H2,1-5H3
• InChIKey: ATXPMLXTFKSQLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.85
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.029307432
• LogD (pH = 7.4): 1.6166852
• Log P: 3.2368622
• 摩尔折射率: 158.4415 cm^3
• 极化性: 59.535103 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• 质子受体: 7