1-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 644039
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(scc(c1)CN1CC(N(CC1)C)CCO)C(=O)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H22N2O2S/c1-11(18)14-7-12(10-19-14)8-16-5-4-15(2)13(9-16)3-6-17/h7,10,13,17H,3-6,8-9H2,1-2H3
• InChIKey: KHDFNSHJXJEPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(2-hydroxyethyl)-4-methyl-1-piperazinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.87309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2223011
• LogD (pH = 7.4): 0.3664436
• Log P: 0.66191584
• 摩尔折射率: 78.7714 cm^3
• 极化性: 30.40948 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -0.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5