4-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 436622
• 分子式: C20H20F2N4
• 平均质量: 354.3964064
• 单一同位素质量: 354.1656031
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H20F2N4/c21-17-1-2-18(19(22)11-17)20-16(12-24-25-20)13-26-9-5-15(6-10-26)14-3-7-23-8-4-14/h1-4,7-8,11-12,15H,5-6,9-10,13H2,(H,24,25)
• InChIKey: HJRQUDHJMDYLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)pyridine
• 别名: 4-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.180398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66861176
• LogD (pH = 7.4): 2.5548353
• Log P: 3.590823
• 摩尔折射率: 98.1138 cm^3
• 极化性: 37.849083 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.4
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4