1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 766649
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N1CCN(Cc2c(CO)cccc2)CC1)Cn1nccc1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C17H22N4O2/c22-14-16-5-2-1-4-15(16)12-19-8-10-20(11-9-19)17(23)13-21-7-3-6-18-21/h1-7,22H,8-14H2
• InChIKey: XXWHBQQVTFPEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyrazol-1-yl)ethanone
• 别名: (2-{[4-(1H-pyrazol-1-ylacetyl)-1-piperazinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8699719
• LogD (pH = 7.4): 0.25007316
• Log P: 0.3237416
• 摩尔折射率: 100.1402 cm^3
• 极化性: 34.080967 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.2
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5