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

• ChemBase编号: 389962
• 分子式: C22H24FN3
• 平均质量: 349.4444632
• 单一同位素质量: 349.195426
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc(ccc2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3/c1-16-4-2-5-17(12-16)15-26-10-8-18(9-11-26)22-21(14-24-25-22)19-6-3-7-20(23)13-19/h2-7,12-14,18H,8-11,15H2,1H3,(H,24,25)
• InChIKey: TXHBCISSMRMMDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3028325
• LogD (pH = 7.4): 2.717505
• Log P: 4.6354117
• 摩尔折射率: 105.422 cm^3
• 极化性: 40.893898 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: 4.72
• LOG S: -5.79
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4