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

• ChemBase编号: 548530
• 分子式: C29H32F3N3O3
• 平均质量: 527.5778896
• 单一同位素质量: 527.23957656
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCCCC2)C)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H32F3N3O3/c1-33(22-9-3-2-4-10-22)26(36)20-13-15-34(16-14-20)24-12-6-11-23-25(24)28(38)35(27(23)37)18-19-7-5-8-21(17-19)29(30,31)32/h5-8,11-12,17,20,22H,2-4,9-10,13-16,18H2,1H3
• InChIKey: AIWUQPFRTPETOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1401334
• LogD (pH = 7.4): 5.1402535
• Log P: 5.1402555
• 摩尔折射率: 140.2381 cm^3
• 极化性: 51.43828 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.74
• LOG S: -7.28
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5