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

• ChemBase编号: 538249
• 分子式: C20H27F2N5
• 平均质量: 375.4586864
• 单一同位素质量: 375.22345233
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C20H27F2N5/c1-25-6-4-17(5-7-25)27-10-8-26(9-11-27)14-15-13-23-24-20(15)18-3-2-16(21)12-19(18)22/h2-3,12-13,17H,4-11,14H2,1H3,(H,23,24)
• InChIKey: JKLYBLRDULMBAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6968834
• LogD (pH = 7.4): 0.30640554
• Log P: 2.4112318
• 摩尔折射率: 104.9863 cm^3
• 极化性: 40.765205 Å^3
• 极化表面积: 38.4 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.7
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4