2-[1-(1-methylpiperidin-4-yl)-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 531856
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: n1c(noc1C(C)C)N1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)c1noc(n1)C(C)C
• InChI: InChI=1S/C17H31N5O2/c1-13(2)16-18-17(19-24-16)21-9-10-22(15(12-21)6-11-23)14-4-7-20(3)8-5-14/h13-15,23H,4-12H2,1-3H3
• InChIKey: FXWRFWAQMBXJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8882782
• LogD (pH = 7.4): -0.5556427
• Log P: 1.1082388
• 摩尔折射率: 97.0199 cm^3
• 极化性: 36.346012 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -0.8
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5