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

• ChemBase编号: 343681
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccccc1OCC=C
• InChI: InChI=1S/C23H31N3O2/c1-3-15-28-23-10-5-4-8-20(23)16-25-12-13-26(22(18-25)11-14-27)17-21-9-6-7-19(2)24-21/h3-10,22,27H,1,11-18H2,2H3
• InChIKey: NWCJYCVDTHHLCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37160146
• LogD (pH = 7.4): 2.0833232
• Log P: 2.4846082
• 摩尔折射率: 113.6296 cm^3
• 极化性: 44.437984 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -2.25
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9