N-cyclohexyl-1-{2-[(4-methoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide

• ChemBase编号: 544035
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C2CCCCC2)C)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C29H35N3O4/c1-30(22-9-4-3-5-10-22)27(33)21-8-7-17-31(19-21)25-12-6-11-24-26(25)29(35)32(28(24)34)18-20-13-15-23(36-2)16-14-20/h6,11-16,21-22H,3-5,7-10,17-19H2,1-2H3
• InChIKey: LTSUHVVTSURBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-{2-[(4-methoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-{2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-3-carboxamide
• 别名: N-cyclohexyl-1-[2-(4-methoxybenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2606034
• LogD (pH = 7.4): 4.2606425
• Log P: 4.260643
• 摩尔折射率: 140.5736 cm^3
• 极化性: 52.91459 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.76
• LOG S: -5.6
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5