1-(4-fluorophenyl)-4-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 540213
• 分子式: C23H30FN3S
• 平均质量: 399.5678032
• 单一同位素质量: 399.2144472
• SMILES: N1(C2CN(Cc3cc(SC)ccc3)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3S/c1-28-23-6-2-4-19(16-23)17-25-11-3-5-22(18-25)27-14-12-26(13-15-27)21-9-7-20(24)8-10-21/h2,4,6-10,16,22H,3,5,11-15,17-18H2,1H3
• InChIKey: UZKBCLCWWDLMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[3-(methylthio)benzyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6385088
• LogD (pH = 7.4): 3.3966
• Log P: 4.9080105
• 摩尔折射率: 119.3549 cm^3
• 极化性: 45.61447 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.06
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4