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

• ChemBase编号: 632975
• 分子式: C22H23F2N3
• 平均质量: 367.4349264
• 单一同位素质量: 367.18600419
• SMILES: c1(c(C2CN(Cc3ccc(cc3)C)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3/c1-15-4-6-16(7-5-15)13-27-10-2-3-18(14-27)22-19(12-25-26-22)17-8-9-20(23)21(24)11-17/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,25,26)
• InChIKey: OSFINBOHKSPHDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.344763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4304391
• LogD (pH = 7.4): 2.7030885
• Log P: 4.8196707
• 摩尔折射率: 105.5396 cm^3
• 极化性: 40.502525 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: 4.95
• LOG S: -6.12
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4