2-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 430989
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCN(CC2)CCO)cc1
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c28-16-15-26-11-13-27(14-12-26)21-10-9-19(17-23-21)22-24-20(25-29-22)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-10,17,28H,4,7-8,11-16H2
• InChIKey: MZECNTTVSFITKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-1-yl)ethanol
• 别名: 2-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0095828
• LogD (pH = 7.4): 3.5151432
• Log P: 3.733984
• 摩尔折射率: 125.2516 cm^3
• 极化性: 43.386513 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.23
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 8