4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(furan-3-ylmethyl)piperidine

• ChemBase编号: 512028
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cocc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C19H20FN3O/c20-17-3-1-2-16(10-17)18-11-21-22-19(18)15-4-7-23(8-5-15)12-14-6-9-24-13-14/h1-3,6,9-11,13,15H,4-5,7-8,12H2,(H,21,22)
• InChIKey: FKKZFDPCLZRBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(furan-3-ylmethyl)piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(furan-3-ylmethyl)piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-furylmethyl)piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.348535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3168417
• LogD (pH = 7.4): 2.050725
• Log P: 3.2622359
• 摩尔折射率: 92.8942 cm^3
• 极化性: 35.955692 Å^3
• 极化表面积: 45.06 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.19
• 极化表面积: 45.06 Å^2