3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine

• ChemBase编号: 752096
• 分子式: C22H24FN3S
• 平均质量: 381.5094632
• 单一同位素质量: 381.167497
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3S/c1-27-20-10-4-16(5-11-20)14-26-12-2-3-18(15-26)22-21(13-24-25-22)17-6-8-19(23)9-7-17/h4-11,13,18H,2-3,12,14-15H2,1H3,(H,24,25)
• InChIKey: RZYVGFWEPYTLIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine
• 别名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[4-(methylthio)benzyl]piperidine

理论计算性质

Provided by Chembridge

• LOG S: -6.02
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 4.93

JChem

• 摩尔折射率: 113.0409 cm^3
• 极化性: 44.0017 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.4452715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5661002
• LogD (pH = 7.4): 3.1352015
• Log P: 4.7917643