2-{1-cyclohexyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 526595
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(noc1CN1CC(N(CC1)C1CCCCC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c26-14-11-19-15-24(12-13-25(19)18-9-5-2-6-10-18)16-20-22-21(23-27-20)17-7-3-1-4-8-17/h1,3-4,7-8,18-19,26H,2,5-6,9-16H2
• InChIKey: JVAYHJZRKAVTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-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): 0.031358365
• LogD (pH = 7.4): 1.7350378
• Log P: 3.213007
• 摩尔折射率: 117.8471 cm^3
• 极化性: 41.869278 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: 3.38
• LOG S: -2.21
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6