2-{4-[(3,5-difluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 565667
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H25F2N3O/c1-15-3-2-4-19(23-15)13-25-7-6-24(14-20(25)5-8-26)12-16-9-17(21)11-18(22)10-16/h2-4,9-11,20,26H,5-8,12-14H2,1H3
• InChIKey: AVALKPAGYRSBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(3,5-difluorobenzyl)-1-[(6-methyl-2-pyridinyl)methyl]-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): 0.58857596
• LogD (pH = 7.4): 2.0270662
• Log P: 2.1964335
• 摩尔折射率: 98.4365 cm^3
• 极化性: 37.779987 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: 3.06
• LOG S: -1.85
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6