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

• ChemBase编号: 849861
• 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)cccc2N1CCC(C(=O)NCCO)CC1)C1CCCCCCC1
• Canonical SMILES: OCCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C24H33N3O4/c28-16-13-25-22(29)17-11-14-26(15-12-17)20-10-6-9-19-21(20)24(31)27(23(19)30)18-7-4-2-1-3-5-8-18/h6,9-10,17-18,28H,1-5,7-8,11-16H2,(H,25,29)
• InChIKey: LBCQMVCXPPMVNU-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-4-carboxamide
• IUPAC传统名: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(2-hydroxyethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.902665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5131717
• LogD (pH = 7.4): 2.5132914
• Log P: 2.513293
• 摩尔折射率: 120.2494 cm^3
• 极化性: 45.132183 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: 3.51
• LOG S: -5.44
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5