2-[1-(3-methylbutyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 504231
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c(noc1CN1CC(N(CCC(C)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H30N4O2/c1-16(2)8-10-24-12-11-23(14-18(24)9-13-25)15-19-21-20(22-26-19)17-6-4-3-5-7-17/h3-7,16,18,25H,8-15H2,1-2H3
• InChIKey: YQMSLXBIOQQPDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10194423
• LogD (pH = 7.4): 1.8686457
• Log P: 3.0876684
• 摩尔折射率: 115.2551 cm^3
• 极化性: 40.757236 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: 3.52
• LOG S: -2.0
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7