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

• ChemBase编号: 757470
• 分子式: C20H22FN3S
• 平均质量: 355.4721832
• 单一同位素质量: 355.15184694
• SMILES: c1(c(C2CN(Cc3c(ccs3)C)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C20H22FN3S/c1-14-7-9-25-19(14)13-24-8-3-5-16(12-24)20-18(11-22-23-20)15-4-2-6-17(21)10-15/h2,4,6-7,9-11,16H,3,5,8,12-13H2,1H3,(H,22,23)
• InChIKey: LGXHZTYIDBAMDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291184
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1451385
• LogD (pH = 7.4): 2.1695168
• Log P: 4.58985
• 摩尔折射率: 102.2131 cm^3
• 极化性: 39.50293 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: 4.69
• LOG S: -5.55
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4