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

• ChemBase编号: 361646
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC)CC)CC1)C1CCCCCCC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1)CC
• InChI: InChI=1S/C26H37N3O3/c1-3-27(4-2)24(30)19-15-17-28(18-16-19)22-14-10-13-21-23(22)26(32)29(25(21)31)20-11-8-6-5-7-9-12-20/h10,13-14,19-20H,3-9,11-12,15-18H2,1-2H3
• InChIKey: COXSAWXJNWPYEG-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,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1405654
• LogD (pH = 7.4): 4.1406856
• Log P: 4.140687
• 摩尔折射率: 128.351 cm^3
• 极化性: 48.170036 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 5.17
• LOG S: -5.77
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3