4-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carbaldehyde

• ChemBase编号: 535769
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C=O)CC2)CC1)C1CCCCCCC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C27H36N4O4/c32-19-28-15-17-30(18-16-28)25(33)20-11-13-29(14-12-20)23-10-6-9-22-24(23)27(35)31(26(22)34)21-7-4-2-1-3-5-8-21/h6,9-10,19-21H,1-5,7-8,11-18H2
• InChIKey: UOUQVUSLNRSVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
• 别名: 4-{[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinyl]carbonyl}-1-piperazinecarbaldehyde

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.38
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4522645
• LogD (pH = 7.4): 2.4523847
• Log P: 2.4523861
• 摩尔折射率: 134.6846 cm^3
• 极化性: 50.524437 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5