5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 537571
• 分子式: C21H28FN5S
• 平均质量: 401.5439232
• 单一同位素质量: 401.20494514
• SMILES: N1(C2CN(Cc3cnc(nc3)SC)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H28FN5S/c1-28-21-23-13-17(14-24-21)15-25-8-2-3-20(16-25)27-11-9-26(10-12-27)19-6-4-18(22)5-7-19/h4-7,13-14,20H,2-3,8-12,15-16H2,1H3
• InChIKey: GMCVWBJCZHWAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine
• 别名: 5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91567665
• LogD (pH = 7.4): 2.7104254
• Log P: 3.6632862
• 摩尔折射率: 115.9652 cm^3
• 极化性: 43.849014 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.37
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4