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

• ChemBase编号: 411179
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)CCCc2sccc2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C20H26N2O2S/c23-16-18-6-2-1-5-17(18)15-21-10-12-22(13-11-21)20(24)9-3-7-19-8-4-14-25-19/h1-2,4-6,8,14,23H,3,7,9-13,15-16H2
• InChIKey: OTZOWXPCQMGXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.5
• LOG S: -3.95
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.593738
• LogD (pH = 7.4): 2.7713885
• Log P: 2.8576653
• 摩尔折射率: 102.7057 cm^3
• 极化性: 39.602676 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1