2-{1-[(3,4-difluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 521530
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc(n1)C
• InChI: InChI=1S/C20H25F2N3O/c1-15-3-2-4-17(23-15)13-24-8-9-25(18(14-24)7-10-26)12-16-5-6-19(21)20(22)11-16/h2-6,11,18,26H,7-10,12-14H2,1H3
• InChIKey: AIPCXFAWUJOCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58096635
• LogD (pH = 7.4): 2.024974
• Log P: 2.1964335
• 摩尔折射率: 98.4365 cm^3
• 极化性: 37.77786 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.97
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6