3-{benzyl[(5-ethylpyridin-2-yl)methyl]amino}-2-methylpropan-1-ol

• ChemBase编号: 419239
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N(Cc1ncc(cc1)CC)(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1ccc(cn1)CC)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N2O/c1-3-17-9-10-19(20-11-17)14-21(12-16(2)15-22)13-18-7-5-4-6-8-18/h4-11,16,22H,3,12-15H2,1-2H3
• InChIKey: UWBLZLPMDZZIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{benzyl[(5-ethylpyridin-2-yl)methyl]amino}-2-methylpropan-1-ol
• IUPAC传统名: 3-{benzyl[(5-ethylpyridin-2-yl)methyl]amino}-2-methylpropan-1-ol
• 别名: 3-{benzyl[(5-ethylpyridin-2-yl)methyl]amino}-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.44026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1026913
• LogD (pH = 7.4): 2.8144505
• Log P: 3.3100865
• 摩尔折射率: 91.7505 cm^3
• 极化性: 35.858643 Å^3
• 极化表面积: 36.36 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: 3.43
• LOG S: -2.0
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8