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

• ChemBase编号: 324111
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccc(cc2)OC)CC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O/c1-27-20-7-5-16(6-8-20)15-26-11-9-17(10-12-26)22-21(14-24-25-22)18-3-2-4-19(23)13-18/h2-8,13-14,17H,9-12,15H2,1H3,(H,24,25)
• InChIKey: MGBTZMDWUFSSSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83904135
• LogD (pH = 7.4): 2.491717
• Log P: 3.9643192
• 摩尔折射率: 106.844 cm^3
• 极化性: 41.623047 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.09
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4