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

• ChemBase编号: 473615
• 分子式: C26H28F3N3O3
• 平均质量: 487.5140296
• 单一同位素质量: 487.20827643
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(C)C)C)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C26H28F3N3O3/c1-16(2)30(3)23(33)18-10-12-31(13-11-18)21-9-5-8-20-22(21)25(35)32(24(20)34)15-17-6-4-7-19(14-17)26(27,28)29/h4-9,14,16,18H,10-13,15H2,1-3H3
• InChIKey: DZNFPEMZDZQVBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N-isopropyl-N-methylpiperidine-4-carboxamide
• 别名: 1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-N-isopropyl-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): 4.1142464
• LogD (pH = 7.4): 4.114366
• Log P: 4.1143675
• 摩尔折射率: 128.3913 cm^3
• 极化性: 46.671055 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.62
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4