2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-cyclopentylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 336494
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: n1c(noc1CN1CC(N(CC1)C1CCCC1)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN4O2/c21-16-7-5-15(6-8-16)20-22-19(27-23-20)14-24-10-11-25(17-3-1-2-4-17)18(13-24)9-12-26/h5-8,17-18,26H,1-4,9-14H2
• InChIKey: CILXHROYNNXAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-cyclopentylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-cyclopentylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-cyclopentyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33082953
• LogD (pH = 7.4): 2.088505
• Log P: 3.3569558
• 摩尔折射率: 118.0509 cm^3
• 极化性: 41.899845 Å^3
• 极化表面积: 65.63 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: 3.54
• LOG S: -2.6
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6