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

• ChemBase编号: 479529
• 分子式: C24H24F3N3O4
• 平均质量: 475.4602696
• 单一同位素质量: 475.17189092
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCO)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O4/c25-24(26,27)17-6-1-4-15(12-17)13-30-22(33)18-7-2-8-19(20(18)23(30)34)29-10-3-5-16(14-29)21(32)28-9-11-31/h1-2,4,6-8,12,16,31H,3,5,9-11,13-14H2,(H,28,32)
• InChIKey: LCZPCVYPGIZNMQ-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-(2-hydroxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
• 别名: 1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(2-hydroxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.94503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5830758
• LogD (pH = 7.4): 2.5831137
• Log P: 2.5831141
• 摩尔折射率: 120.4655 cm^3
• 极化性: 43.711853 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -6.12
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6