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

• ChemBase编号: 599353
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: c1(c(ccs1)C)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1sccc1C
• InChI: InChI=1S/C17H28N2OS/c1-14(2)4-7-19-9-8-18(12-16(19)5-10-20)13-17-15(3)6-11-21-17/h4,6,11,16,20H,5,7-10,12-13H2,1-3H3
• InChIKey: IDBODEUXRLBXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[(3-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): -0.011528849
• LogD (pH = 7.4): 1.708697
• Log P: 2.9789357
• 摩尔折射率: 92.528 cm^3
• 极化性: 35.538876 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: 3.88
• LOG S: -1.91
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6