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

• ChemBase编号: 553850
• 分子式: C34H40N4O5
• 平均质量: 584.7052
• 单一同位素质量: 584.2998704
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCN(C)C)CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1ccccc1)CCN(C)C
• InChI: InChI=1S/C34H40N4O5/c1-35(2)19-20-37(22-24-9-6-5-7-10-24)32(39)25-15-17-36(18-16-25)29-12-8-11-28-31(29)34(41)38(33(28)40)23-26-13-14-27(42-3)21-30(26)43-4/h5-14,21,25H,15-20,22-23H2,1-4H3
• InChIKey: YHVISHSPQXFWDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0365378
• LogD (pH = 7.4): 2.7920492
• Log P: 3.8909113
• 摩尔折射率: 168.8083 cm^3
• 极化性: 63.593254 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: 5.32
• LOG S: -4.76
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 8