1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 357081
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1(CC(=O)N2CCN(Cc3cc(F)ccc3)CC2)nccc1C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C17H21FN4O/c1-14-5-6-19-22(14)13-17(23)21-9-7-20(8-10-21)12-15-3-2-4-16(18)11-15/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: XFIZJOPCUSBFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-(3-fluorobenzyl)-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6079635
• LogD (pH = 7.4): 1.4032812
• Log P: 1.4333546
• 摩尔折射率: 98.6904 cm^3
• 极化性: 33.055374 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4