2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 792518
• 分子式: C28H31N3O
• 平均质量: 425.56524
• 单一同位素质量: 425.24671263
• SMILES: N1(C(CN(Cc2c(C#Cc3ccccc3)cccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C28H31N3O/c1-23-8-7-13-27(29-23)21-31-18-17-30(22-28(31)16-19-32)20-26-12-6-5-11-25(26)15-14-24-9-3-2-4-10-24/h2-13,28,32H,16-22H2,1H3
• InChIKey: NUEFLBKDAINVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[2-(phenylethynyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7518588
• LogD (pH = 7.4): 3.5182765
• Log P: 4.0320992
• 摩尔折射率: 125.8403 cm^3
• 极化性: 50.68367 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -3.89
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8