2-(1-methyl-4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 719107
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: C(#Cc1ccccc1)c1c(CN2CC(N(CC2)C)CCO)cccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C22H26N2O/c1-23-14-15-24(18-22(23)13-16-25)17-21-10-6-5-9-20(21)12-11-19-7-3-2-4-8-19/h2-10,22,25H,13-18H2,1H3
• InChIKey: XPFNDXNYPUZTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-methyl-4-[2-(phenylethynyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.543853
• LogD (pH = 7.4): 2.3121872
• Log P: 3.3124564
• 摩尔折射率: 99.3153 cm^3
• 极化性: 40.21848 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -2.24
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6