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

• ChemBase编号: 383338
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1c(noc1C(C)C)N1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)17-19-18(20-24-17)22-10-9-21(16(13-22)8-11-23)12-15-6-4-3-5-7-15/h14-16,23H,3-13H2,1-2H3
• InChIKey: SPFXZYJYFBEXKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45397228
• LogD (pH = 7.4): 2.2240448
• Log P: 3.195716
• 摩尔折射率: 97.3138 cm^3
• 极化性: 36.65422 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.49
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6