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

• ChemBase编号: 758374
• 分子式: C22H23F2N3
• 平均质量: 367.4349264
• 单一同位素质量: 367.18600419
• SMILES: c1(c(C2CN(Cc3c(c(F)ccc3)F)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3/c1-15-5-2-6-16(11-15)19-12-25-26-22(19)18-8-4-10-27(14-18)13-17-7-3-9-20(23)21(17)24/h2-3,5-7,9,11-12,18H,4,8,10,13-14H2,1H3,(H,25,26)
• InChIKey: BCXOZJPABOAVMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3990345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.253179
• LogD (pH = 7.4): 4.0256066
• Log P: 4.8196707
• 摩尔折射率: 105.5396 cm^3
• 极化性: 40.50058 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: 4.89
• LOG S: -5.94
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4