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

• ChemBase编号: 640700
• 分子式: C21H19F4N3
• 平均质量: 389.3892728
• 单一同位素质量: 389.1515105
• SMILES: c1(c(C2CN(Cc3c(F)cccc3F)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1cn[nH]c1C1CCCN(C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H19F4N3/c22-14-6-7-15(20(25)9-14)16-10-26-27-21(16)13-3-2-8-28(11-13)12-17-18(23)4-1-5-19(17)24/h1,4-7,9-10,13H,2-3,8,11-12H2,(H,26,27)
• InChIKey: RTJTTWQXCDMBIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.45389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.304344
• LogD (pH = 7.4): 4.0375957
• Log P: 4.591653
• 摩尔折射率: 100.9312 cm^3
• 极化性: 38.12421 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: 4.81
• LOG S: -5.77
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4