2-methyl-4-(4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenyl)butan-2-ol

• ChemBase编号: 425442
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N(Cc1cnccc1)(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1cccnc1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H26N2O/c1-19(2,22)11-10-16-6-8-17(9-7-16)14-21(3)15-18-5-4-12-20-13-18/h4-9,12-13,22H,10-11,14-15H2,1-3H3
• InChIKey: FICPNLRJHBZZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[methyl(3-pyridinylmethyl)amino]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46395564
• LogD (pH = 7.4): 2.2382638
• Log P: 3.084475
• 摩尔折射率: 92.2853 cm^3
• 极化性: 35.856712 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 2.71
• LOG S: -1.38
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7