2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 666835
• 分子式: C16H28N2OS
• 平均质量: 296.47132
• 单一同位素质量: 296.19223453
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H28N2OS/c1-13(2)10-18-8-7-17(11-15(18)6-9-19)12-16-5-4-14(3)20-16/h4-5,13,15,19H,6-12H2,1-3H3
• InChIKey: ZEMAHOYXOAHHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-isobutyl-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13548562
• LogD (pH = 7.4): 1.5169845
• Log P: 2.9944322
• 摩尔折射率: 87.1691 cm^3
• 极化性: 33.938824 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -1.12
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5