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

• ChemBase编号: 517662
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCO)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: OCCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O4/c24-18-8-2-1-5-15(18)14-27-22(30)17-7-3-9-19(20(17)23(27)31)26-11-4-6-16(13-26)21(29)25-10-12-28/h1-3,5,7-9,16,28H,4,6,10-14H2,(H,25,29)
• InChIKey: NHFAFSOBWACULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(2-hydroxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-(2-hydroxyethyl)piperidine-3-carboxamide
• 别名: 1-[2-(2-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(2-hydroxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.927634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3092718
• LogD (pH = 7.4): 2.3093097
• Log P: 2.3093102
• 摩尔折射率: 119.2966 cm^3
• 极化性: 44.461296 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: 3.81
• LOG S: -5.11
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6