1-{4-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 616012
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(scc(c1)CN1CCN(Cc2c(CO)cccc2)CC1)C(=O)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H24N2O2S/c1-15(23)19-10-16(14-24-19)11-20-6-8-21(9-7-20)12-17-4-2-3-5-18(17)13-22/h2-5,10,14,22H,6-9,11-13H2,1H3
• InChIKey: DHHLGRGJMQSOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-[4-({4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.628613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68621236
• LogD (pH = 7.4): 2.0457103
• Log P: 2.1894145
• 摩尔折射率: 99.372 cm^3
• 极化性: 38.14568 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6