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

• ChemBase编号: 467724
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: n1c(noc1CC(C)C)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-14(2)10-18-19-17(20-24-18)13-21-6-7-22(15(11-21)5-8-23)12-16-4-3-9-25-16/h3-4,9,14-15,23H,5-8,10-13H2,1-2H3
• InChIKey: MFMRTNQKTRGQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4168131
• LogD (pH = 7.4): 2.1512187
• Log P: 2.6872442
• 摩尔折射率: 101.3252 cm^3
• 极化性: 38.661343 Å^3
• 极化表面积: 65.63 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: 1.53
• LOG S: -2.16
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 8