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

• ChemBase编号: 706759
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(nc[nH]2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H22FN5/c1-13-18(22-12-21-13)11-25-7-5-14(6-8-25)19-17(10-23-24-19)15-3-2-4-16(20)9-15/h2-4,9-10,12,14H,5-8,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GRPIGLNNDPIUNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.876848
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8259436
• LogD (pH = 7.4): 1.054603
• Log P: 2.0548918
• 摩尔折射率: 97.8046 cm^3
• 极化性: 37.673267 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.38
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4