4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 497106
• 分子式: C20H22FN3S
• 平均质量: 355.4721832
• 单一同位素质量: 355.15184694
• SMILES: c1(c([nH]nc1)C1CCN(Cc2sc(cc2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H22FN3S/c1-14-5-6-18(25-14)13-24-9-7-15(8-10-24)20-19(12-22-23-20)16-3-2-4-17(21)11-16/h2-6,11-12,15H,7-10,13H2,1H3,(H,22,23)
• InChIKey: UUJVJFFOMDKQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.348538
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3428805
• LogD (pH = 7.4): 2.746878
• Log P: 4.6807327
• 摩尔折射率: 102.327 cm^3
• 极化性: 39.5067 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.78
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4