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

• ChemBase编号: 415686
• 分子式: C29H33N3O5
• 平均质量: 503.58942
• 单一同位素质量: 503.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C2CCCCC2)C)CCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H33N3O5/c1-30(21-8-3-2-4-9-21)27(33)20-7-6-14-31(17-20)23-11-5-10-22-26(23)29(35)32(28(22)34)16-19-12-13-24-25(15-19)37-18-36-24/h5,10-13,15,20-21H,2-4,6-9,14,16-18H2,1H3
• InChIKey: PDPBVVLXKLNLPP-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-cyclohexyl-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-cyclohexyl-N-methylpiperidine-3-carboxamide
• 别名: 1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-cyclohexyl-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.041508
• LogD (pH = 7.4): 4.0415473
• Log P: 4.041548
• 摩尔折射率: 139.8773 cm^3
• 极化性: 52.882023 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.41
• LOG S: -5.09
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5