1-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 733018
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N(CC(CO)C)(Cc1ccc(C(=O)C)cc1)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1ccccc1)Cc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C20H25NO2/c1-16(15-22)12-21(13-18-6-4-3-5-7-18)14-19-8-10-20(11-9-19)17(2)23/h3-11,16,22H,12-15H2,1-2H3
• InChIKey: IPRKDWGBVVWHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)ethanone
• 别名: 1-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.351911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49078116
• LogD (pH = 7.4): 2.2625248
• Log P: 3.0459445
• 摩尔折射率: 95.1902 cm^3
• 极化性: 36.87687 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.31
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8