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

• ChemBase编号: 558272
• 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)cccc2N1CCC(C(=O)NCCO)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O4/c25-24(26,27)17-4-1-3-15(13-17)14-30-22(33)18-5-2-6-19(20(18)23(30)34)29-10-7-16(8-11-29)21(32)28-9-12-31/h1-6,13,16,31H,7-12,14H2,(H,28,32)
• InChIKey: WDIRPNIHKVIWMX-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-4-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: 1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-N-(2-hydroxyethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.902532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4270859
• LogD (pH = 7.4): 2.427205
• Log P: 2.4272068
• 摩尔折射率: 120.6195 cm^3
• 极化性: 43.71188 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: 3.1
• LOG S: -5.66
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6