2-methyl-4-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]butan-2-ol

• ChemBase编号: 458473
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: n1c(CCN(Cc2ccc(CCC(O)(C)C)cc2)C)cccc1
• Canonical SMILES: CN(Cc1ccc(cc1)CCC(O)(C)C)CCc1ccccn1
• InChI: InChI=1S/C20H28N2O/c1-20(2,23)13-11-17-7-9-18(10-8-17)16-22(3)15-12-19-6-4-5-14-21-19/h4-10,14,23H,11-13,15-16H2,1-3H3
• InChIKey: KDBHAEDYAIDWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[2-(2-pyridinyl)ethyl]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): 0.1506017
• LogD (pH = 7.4): 1.7045529
• Log P: 3.4029596
• 摩尔折射率: 96.4625 cm^3
• 极化性: 37.627 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: 2.95
• LOG S: -1.69
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8