2-{4-[(5-methylthiophen-2-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 428203
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H30N2OS/c1-18-9-10-21(25-18)17-22-13-14-23(20(16-22)11-15-24)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,20,24H,5,8,11-17H2,1H3
• InChIKey: BRKGAMUXEMECDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methylthiophen-2-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methylthiophen-2-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-methyl-2-thienyl)methyl]-1-(3-phenylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1726546
• LogD (pH = 7.4): 2.8765047
• Log P: 4.2078323
• 摩尔折射率: 107.3935 cm^3
• 极化性: 41.629025 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -2.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8