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

• ChemBase编号: 550166
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)C(n1cccn1)CC
• InChI: InChI=1S/C19H26N4O2/c1-2-18(23-9-5-8-20-23)19(25)22-12-10-21(11-13-22)14-16-6-3-4-7-17(16)15-24/h3-9,18,24H,2,10-15H2,1H3
• InChIKey: FITMKWQFDWWBQQ-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)butan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyrazol-1-yl)butan-1-one
• 别名: [2-({4-[2-(1H-pyrazol-1-yl)butanoyl]piperazin-1-yl}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): 0.28267667
• LogD (pH = 7.4): 1.3510422
• Log P: 1.4150282
• 摩尔折射率: 109.1581 cm^3
• 极化性: 37.761646 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.36
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6