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

• ChemBase编号: 544019
• 分子式: C19H35N5O2
• 平均质量: 365.5135
• 单一同位素质量: 365.27907539
• SMILES: n1c(noc1C(C)C)N1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1noc(n1)C(C)C
• InChI: InChI=1S/C19H35N5O2/c1-14(2)18-20-19(21-26-18)23-10-11-24(17(13-23)7-12-25)16-5-8-22(9-6-16)15(3)4/h14-17,25H,5-13H2,1-4H3
• InChIKey: ZGMIDPQFPVFQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-(1-isopropyl-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): -2.2084146
• LogD (pH = 7.4): -0.24167262
• Log P: 1.8816218
• 摩尔折射率: 106.1873 cm^3
• 极化性: 40.02096 Å^3
• 极化表面积: 68.87 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: 1.05
• LOG S: -1.75
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 6