1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(2-hydroxyethyl)piperidine-3-carboxamide

• ChemBase编号: 315884
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCO)CCC1)C1CCCCCCC1
• Canonical SMILES: OCCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C24H33N3O4/c28-15-13-25-22(29)17-8-7-14-26(16-17)20-12-6-11-19-21(20)24(31)27(23(19)30)18-9-4-2-1-3-5-10-18/h6,11-12,17-18,28H,1-5,7-10,13-16H2,(H,25,29)
• InChIKey: MDPOQFKLRCXRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
• 别名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(2-hydroxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.885734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6691618
• LogD (pH = 7.4): 2.6692
• Log P: 2.6692004
• 摩尔折射率: 120.0954 cm^3
• 极化性: 45.132156 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.39
• LOG S: -5.46
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5