1-(4-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 391833
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N(Cc1ncccc1)(Cc1ccc(C(=O)C)cc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C19H24N2O/c1-15(2)12-21(14-19-6-4-5-11-20-19)13-17-7-9-18(10-8-17)16(3)22/h4-11,15H,12-14H2,1-3H3
• InChIKey: GLPGWZQTRZDCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.086914
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6480218
• LogD (pH = 7.4): 3.1097264
• Log P: 3.3048658
• 摩尔折射率: 90.6812 cm^3
• 极化性: 35.364635 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -1.74
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7