1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 471223
• 分子式: C25H28FN3O4
• 平均质量: 453.5059232
• 单一同位素质量: 453.20638461
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(CO)(C)C)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)(C)C
• InChI: InChI=1S/C25H28FN3O4/c1-25(2,15-30)27-22(31)17-7-5-11-28(14-17)20-10-4-9-19-21(20)24(33)29(23(19)32)13-16-6-3-8-18(26)12-16/h3-4,6,8-10,12,17,30H,5,7,11,13-15H2,1-2H3,(H,27,31)
• InChIKey: QCOTYTNHZDPRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2-hydroxy-1,1-dimethylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.930859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5450807
• LogD (pH = 7.4): 2.5451186
• Log P: 2.5451193
• 摩尔折射率: 123.7652 cm^3
• 极化性: 45.9331 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 3.95
• LOG S: -5.67
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6