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

• ChemBase编号: 747392
• 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)cccc2N1CC(C(=O)N(CC)CC)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C26H28F3N3O3/c1-3-30(4-2)23(33)18-9-7-13-31(16-18)21-12-6-11-20-22(21)25(35)32(24(20)34)15-17-8-5-10-19(14-17)26(27,28)29/h5-6,8,10-12,14,18H,3-4,7,9,13,15-16H2,1-2H3
• InChIKey: MDTGPEABLJJDTQ-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,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2104692
• LogD (pH = 7.4): 4.2105074
• Log P: 4.210508
• 摩尔折射率: 128.5671 cm^3
• 极化性: 46.671024 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.75
• LOG S: -6.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4