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

• ChemBase编号: 535417
• 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)cccc2N1CC(C(=O)N2CCN(C=O)CC2)CCC1)C1CCCCCCC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C27H36N4O4/c32-19-28-14-16-29(17-15-28)25(33)20-8-7-13-30(18-20)23-12-6-11-22-24(23)27(35)31(26(22)34)21-9-4-2-1-3-5-10-21/h6,11-12,19-21H,1-5,7-10,13-18H2
• InChIKey: XUQNNAAPGQJIGK-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-3-carbonyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)piperidine-3-carbonyl]piperazine-1-carbaldehyde
• 别名: 4-{[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-piperidinyl]carbonyl}-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.608255
• LogD (pH = 7.4): 2.608293
• Log P: 2.6082938
• 摩尔折射率: 134.5306 cm^3
• 极化性: 50.52441 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.28
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 3