2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 696043
• 分子式: C20H27FN4O2S
• 平均质量: 406.5173832
• 单一同位素质量: 406.18387534
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cnc(nc2)SC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnc(nc1)SC
• InChI: InChI=1S/C20H27FN4O2S/c1-27-18-4-3-16(19(21)9-18)13-25-7-6-24(14-17(25)5-8-26)12-15-10-22-20(28-2)23-11-15/h3-4,9-11,17,26H,5-8,12-14H2,1-2H3
• InChIKey: QTDHDQJWOKOMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-fluoro-4-methoxybenzyl)-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77852744
• LogD (pH = 7.4): 2.1399019
• Log P: 2.2843835
• 摩尔折射率: 112.1401 cm^3
• 极化性: 42.903797 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -1.2
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6