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

• ChemBase编号: 595950
• 分子式: C29H38N4O5
• 平均质量: 522.63582
• 单一同位素质量: 522.28422034
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCN(C)C)CC)CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1OC)OC)CCN(C)C
• InChI: InChI=1S/C29H38N4O5/c1-6-31(17-16-30(2)3)27(34)20-12-14-32(15-13-20)24-9-7-8-23-26(24)29(36)33(28(23)35)19-21-10-11-22(37-4)18-25(21)38-5/h7-11,18,20H,6,12-17,19H2,1-5H3
• InChIKey: QWPWVKZBBYEACG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.33156496
• LogD (pH = 7.4): 1.4238656
• Log P: 2.5232463
• 摩尔折射率: 148.9443 cm^3
• 极化性: 55.857082 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.18
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 6