1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 651563
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCN(Cc2c(CO)cccc2)CC1)C(Cn1nccc1)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-16(13-23-8-4-7-20-23)19(25)22-11-9-21(10-12-22)14-17-5-2-3-6-18(17)15-24/h2-8,16,24H,9-15H2,1H3
• InChIKey: GRQHRMZOFAVEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: [2-({4-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]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): -0.0955513
• LogD (pH = 7.4): 1.0291364
• Log P: 1.1037407
• 摩尔折射率: 109.4141 cm^3
• 极化性: 37.762222 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: 1.47
• LOG S: -2.95
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6