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

• ChemBase编号: 693488
• 分子式: C21H21F2N3
• 平均质量: 353.4083464
• 单一同位素质量: 353.17035413
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccc(F)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H21F2N3/c22-18-6-4-15(5-7-18)14-26-10-8-16(9-11-26)21-20(13-24-25-21)17-2-1-3-19(23)12-17/h1-7,12-13,16H,8-11,14H2,(H,24,25)
• InChIKey: OVESRKOFGNHXSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3574506
• LogD (pH = 7.4): 3.1016119
• Log P: 4.2646923
• 摩尔折射率: 100.5972 cm^3
• 极化性: 38.741234 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: 4.36
• LOG S: -5.58
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4