ethyl 4-(4-{2-[(1-hydroxycyclohexyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperazin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 831977
• 分子式: C27H38N4O5
• 平均质量: 498.61442
• 单一同位素质量: 498.28422034
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2CCN(C(=O)OCC)CC2)CC1)CC1(O)CCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1(O)CCCCC1
• InChI: InChI=1S/C27H38N4O5/c1-2-36-26(34)30-13-9-20(10-14-30)28-15-17-29(18-16-28)22-8-6-7-21-23(22)25(33)31(24(21)32)19-27(35)11-4-3-5-12-27/h6-8,20,35H,2-5,9-19H2,1H3
• InChIKey: HWJUCKYRUWXQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{2-[(1-hydroxycyclohexyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{2-[(1-hydroxycyclohexyl)methyl]-1,3-dioxoisoindol-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-(4-{2-[(1-hydroxycyclohexyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-1-piperazinyl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.373137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13461918
• LogD (pH = 7.4): 1.5944196
• Log P: 2.1349993
• 摩尔折射率: 137.9808 cm^3
• 极化性: 52.16516 Å^3
• 极化表面积: 93.63 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: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.78
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 4