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

• ChemBase编号: 322418
• 分子式: C28H28F3N5O3
• 平均质量: 539.5488296
• 单一同位素质量: 539.21442444
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2cn(nc2)C)C)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C28H28F3N5O3/c1-33(14-19-13-32-34(2)15-19)25(37)20-7-5-11-35(17-20)23-10-4-9-22-24(23)27(39)36(26(22)38)16-18-6-3-8-21(12-18)28(29,30)31/h3-4,6,8-10,12-13,15,20H,5,7,11,14,16-17H2,1-2H3
• InChIKey: DWXQMRLAXLFZCO-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-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6491065
• LogD (pH = 7.4): 3.6492238
• Log P: 3.6492255
• 摩尔折射率: 152.5859 cm^3
• 极化性: 51.183372 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -6.88
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6