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

• ChemBase编号: 437054
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(onc1CCc1ccccc1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H24N4O2/c22-13-12-20-8-10-21(11-9-20)14-17-18-16(19-23-17)7-6-15-4-2-1-3-5-15/h1-5,22H,6-14H2
• InChIKey: VESQOFOOFJTHKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08764487
• LogD (pH = 7.4): 1.4870204
• Log P: 1.7657565
• 摩尔折射率: 90.8335 cm^3
• 极化性: 34.392918 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -0.96
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7