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

• ChemBase编号: 438220
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)nc(c(cn1)C)CC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C20H26F2N4O/c1-3-19-14(2)11-23-20(24-19)26-8-7-25(16(13-26)6-9-27)12-15-4-5-17(21)18(22)10-15/h4-5,10-11,16,27H,3,6-9,12-13H2,1-2H3
• InChIKey: ACIBNJJDLNFCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(4-ethyl-5-methylpyrimidin-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(4-ethyl-5-methylpyrimidin-2-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(4-ethyl-5-methyl-2-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4667008
• LogD (pH = 7.4): 3.4216359
• Log P: 3.4685142
• 摩尔折射率: 103.2799 cm^3
• 极化性: 38.299652 Å^3
• 极化表面积: 52.49 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: 3.45
• LOG S: -3.88
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6