1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 678586
• 分子式: C31H31N3O5
• 平均质量: 525.59494
• 单一同位素质量: 525.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCc2ccccc2)C)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(CCc1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H31N3O5/c1-32(15-12-21-6-3-2-4-7-21)29(35)23-13-16-33(17-14-23)25-9-5-8-24-28(25)31(37)34(30(24)36)19-22-10-11-26-27(18-22)39-20-38-26/h2-11,18,23H,12-17,19-20H2,1H3
• InChIKey: LVWBJNYGWJHOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.099383
• LogD (pH = 7.4): 4.0995026
• Log P: 4.099504
• 摩尔折射率: 148.3847 cm^3
• 极化性: 55.82136 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.69
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7