2-[4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase编号: 670105
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(C(=O)N2CC(N(CC2)C)CCO)c(c(sc1)C)CC
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C15H24N2O2S/c1-4-13-11(2)20-10-14(13)15(19)17-7-6-16(3)12(9-17)5-8-18/h10,12,18H,4-9H2,1-3H3
• InChIKey: FHTXVPATMYALNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methylpiperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methylpiperazin-2-yl]ethanol
• 别名: 2-{4-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52013224
• LogD (pH = 7.4): 1.8133363
• Log P: 1.9322754
• 摩尔折射率: 83.6121 cm^3
• 极化性: 31.506985 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3