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

• ChemBase编号: 538670
• 分子式: C30H40N4O5
• 平均质量: 536.6624
• 单一同位素质量: 536.2998704
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCN(CC)CC)C)CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: CCN(CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1OC)OC)C)CC
• InChI: InChI=1S/C30H40N4O5/c1-6-32(7-2)18-17-31(3)28(35)21-13-15-33(16-14-21)25-10-8-9-24-27(25)30(37)34(29(24)36)20-22-11-12-23(38-4)19-26(22)39-5/h8-12,19,21H,6-7,13-18,20H2,1-5H3
• InChIKey: YASPXIGWYXQIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-{2-[(2,4-dimethoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-{2-[(2,4-dimethoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[2-(2,4-dimethoxybenzyl)-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): -0.32773995
• LogD (pH = 7.4): 1.2594076
• Log P: 2.8800542
• 摩尔折射率: 153.6929 cm^3
• 极化性: 57.69521 Å^3
• 极化表面积: 82.63 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: 4.66
• LOG S: -3.99
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 6