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

• ChemBase编号: 580721
• 分子式: C21H25F2N3
• 平均质量: 357.4401064
• 单一同位素质量: 357.20165426
• SMILES: c1(c(C2CN(CC3CC=CCC3)CCC2)[nH]nc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1cn[nH]c1C1CCCN(C1)CC1CCC=CC1)F
• InChI: InChI=1S/C21H25F2N3/c22-17-8-9-20(23)18(11-17)19-12-24-25-21(19)16-7-4-10-26(14-16)13-15-5-2-1-3-6-15/h1-2,8-9,11-12,15-16H,3-7,10,13-14H2,(H,24,25)
• InChIKey: IHNDGWAXWUSDLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.946702
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8636249
• LogD (pH = 7.4): 1.6688668
• Log P: 4.3341374
• 摩尔折射率: 102.7474 cm^3
• 极化性: 39.235573 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: 4.73
• LOG S: -5.66
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4