1-[(3-fluorophenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

• ChemBase编号: 499793
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C21H21FN4O/c22-18-6-3-5-17(15-18)16-24-11-13-25(14-12-24)21(27)19-7-1-2-8-20(19)26-10-4-9-23-26/h1-10,15H,11-14,16H2
• InChIKey: VAYZLACJTANMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1971934
• LogD (pH = 7.4): 3.0372088
• Log P: 3.0713513
• 摩尔折射率: 104.1706 cm^3
• 极化性: 39.48766 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4