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

• ChemBase编号: 467650
• 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)cccc2N1CC(C(=O)N(CCc2ccccc2)C)CCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)N(CCc1ccccc1)C
• InChI: InChI=1S/C31H31N3O5/c1-32(16-14-21-7-3-2-4-8-21)29(35)23-9-6-15-33(19-23)25-11-5-10-24-28(25)31(37)34(30(24)36)18-22-12-13-26-27(17-22)39-20-38-26/h2-5,7-8,10-13,17,23H,6,9,14-16,18-20H2,1H3
• InChIKey: IWJYXNGRGCGQLG-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-3-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-3-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)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.255373
• LogD (pH = 7.4): 4.255411
• Log P: 4.2554116
• 摩尔折射率: 148.2307 cm^3
• 极化性: 55.82133 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: 5.47
• LOG S: -5.73
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7