2-[1-(3-methylbut-2-en-1-yl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 555214
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C17H28N2OS/c1-14(2)6-8-19-10-9-18(12-16(19)7-11-20)13-17-5-4-15(3)21-17/h4-6,16,20H,7-13H2,1-3H3
• InChIKey: DXQVBGIYPIMOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22623679
• LogD (pH = 7.4): 1.9763687
• Log P: 3.1113753
• 摩尔折射率: 92.5431 cm^3
• 极化性: 35.542454 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: 3.93
• LOG S: -1.61
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6