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

• ChemBase编号: 321181
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2c(nc[nH]2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H22FN5/c1-13-18(22-12-21-13)11-25-8-2-3-15(10-25)19-17(9-23-24-19)14-4-6-16(20)7-5-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: HRXUQPWXZUOYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9071455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0809392
• LogD (pH = 7.4): 0.76786125
• Log P: 2.0964484
• 摩尔折射率: 97.7058 cm^3
• 极化性: 37.67027 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: 2.32
• LOG S: -2.65
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4