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

• ChemBase编号: 735713
• 分子式: C25H26F3N3O3
• 平均质量: 473.4874496
• 单一同位素质量: 473.19262637
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(C)C)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H26F3N3O3/c1-15(2)29-22(32)17-7-5-11-30(14-17)20-10-4-9-19-21(20)24(34)31(23(19)33)13-16-6-3-8-18(12-16)25(26,27)28/h3-4,6,8-10,12,15,17H,5,7,11,13-14H2,1-2H3,(H,29,32)
• InChIKey: YSKTYVYYLVRACO-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-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N-isopropylpiperidine-3-carboxamide
• 别名: 1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-N-isopropyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.185705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.046561
• LogD (pH = 7.4): 4.0465984
• Log P: 4.046599
• 摩尔折射率: 123.3406 cm^3
• 极化性: 44.84764 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 5.15
• LOG S: -6.81
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4