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

• ChemBase编号: 647360
• 分子式: C21H19F4N3
• 平均质量: 389.3892728
• 单一同位素质量: 389.1515105
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)F)F)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C21H19F4N3/c22-15-7-6-13(19(25)9-15)11-28-8-2-3-14(12-28)21-16(10-26-27-21)20-17(23)4-1-5-18(20)24/h1,4-7,9-10,14H,2-3,8,11-12H2,(H,26,27)
• InChIKey: FXHQJZNHNXASDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2046404
• LogD (pH = 7.4): 3.9575276
• Log P: 4.591653
• 摩尔折射率: 100.9312 cm^3
• 极化性: 38.13203 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.74
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4