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

• ChemBase编号: 314860
• 分子式: C32H33N3O5
• 平均质量: 539.62152
• 单一同位素质量: 539.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2ccccc2)C)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C32H33N3O5/c1-33(18-16-22-9-3-2-4-10-22)30(36)23-11-8-17-34(19-23)26-13-7-12-25-29(26)32(38)35(31(25)37)20-24-21-39-27-14-5-6-15-28(27)40-24/h2-7,9-10,12-15,23-24H,8,11,16-21H2,1H3
• InChIKey: FUOCRQUCUDJFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-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-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-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): 4.2822866
• LogD (pH = 7.4): 4.282325
• Log P: 4.2823253
• 摩尔折射率: 152.5678 cm^3
• 极化性: 57.66758 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: 5.9
• LOG S: -6.72
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7