3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(furan-3-ylmethyl)piperidine

• ChemBase编号: 489060
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: c1(c(C2CN(Cc3cocc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1cn[nH]c1C1CCCN(C1)Cc1ccoc1)F
• InChI: InChI=1S/C19H19F2N3O/c20-16-4-1-5-17(21)18(16)15-9-22-23-19(15)14-3-2-7-24(11-14)10-13-6-8-25-12-13/h1,4-6,8-9,12,14H,2-3,7,10-11H2,(H,22,23)
• InChIKey: ROZVVIDFSRLQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(furan-3-ylmethyl)piperidine
• IUPAC传统名: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-(furan-3-ylmethyl)piperidine
• 别名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-furylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 11.244006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.382634
• LogD (pH = 7.4): 2.0703251
• Log P: 3.4464946
• 摩尔折射率: 93.0118 cm^3
• 极化性: 35.6324 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.16
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4