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

• ChemBase编号: 823339
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC(COC)C)CCC1)C1CCCCCCC1
• Canonical SMILES: COCC(NC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1)C
• InChI: InChI=1S/C26H37N3O4/c1-18(17-33-2)27-24(30)19-10-9-15-28(16-19)22-14-8-13-21-23(22)26(32)29(25(21)31)20-11-6-4-3-5-7-12-20/h8,13-14,18-20H,3-7,9-12,15-17H2,1-2H3,(H,27,30)
• InChIKey: NVWPYWOPPCRDLO-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-(1-methoxypropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-(1-methoxypropan-2-yl)piperidine-3-carboxamide
• 别名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-(2-methoxy-1-methylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.991111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7288632
• LogD (pH = 7.4): 3.7289014
• Log P: 3.7289019
• 摩尔折射率: 129.2654 cm^3
• 极化性: 48.87647 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 5.32
• LOG S: -5.82
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5