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

• ChemBase编号: 405098
• 分子式: C22H23F2N3
• 平均质量: 367.4349264
• 单一同位素质量: 367.18600419
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)F)F)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H23F2N3/c1-15-4-2-5-16(10-15)20-12-25-26-22(20)18-6-3-9-27(14-18)13-17-7-8-19(23)11-21(17)24/h2,4-5,7-8,10-12,18H,3,6,9,13-14H2,1H3,(H,25,26)
• InChIKey: NIIGMQZXDDMXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2,4-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): 2.2455826
• LogD (pH = 7.4): 4.018368
• Log P: 4.8196707
• 摩尔折射率: 105.5396 cm^3
• 极化性: 40.502804 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: 4.96
• LOG S: -5.98
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4