1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 699609
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(C(=O)N2CC(Cn3c(ncc3)C)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C20H22FN5O/c1-14-22-7-9-25(14)12-15-4-3-8-26(13-15)20(27)18-11-23-24-19(18)16-5-2-6-17(21)10-16/h2,5-7,9-11,15H,3-4,8,12-13H2,1H3,(H,23,24)
• InChIKey: MINQNJSLNGMWIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.555332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2788665
• LogD (pH = 7.4): 2.0470421
• Log P: 2.2915106
• 摩尔折射率: 102.1302 cm^3
• 极化性: 39.072933 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.96
• LOG S: -2.7
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4