4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine

• ChemBase编号: 429122
• 分子式: C23H27N3S
• 平均质量: 377.54558
• 单一同位素质量: 377.19256888
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccc(SC)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C23H27N3S/c1-17-5-3-4-6-21(17)22-15-24-25-23(22)19-11-13-26(14-12-19)16-18-7-9-20(27-2)10-8-18/h3-10,15,19H,11-14,16H2,1-2H3,(H,24,25)
• InChIKey: SUWWHPMCLLAMFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0993328
• LogD (pH = 7.4): 3.8064022
• Log P: 5.120927
• 摩尔折射率: 117.9645 cm^3
• 极化性: 46.200455 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.8
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4