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

• ChemBase编号: 585979
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: n1c(cc(CN(Cc2ccc(CCC(O)(C)C)cc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccnc(c1)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H28N2O/c1-16-13-19(10-12-21-16)15-22(4)14-18-7-5-17(6-8-18)9-11-20(2,3)23/h5-8,10,12-13,23H,9,11,14-15H2,1-4H3
• InChIKey: KMJDMWLHMSHCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[(2-methyl-4-pyridinyl)methyl]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): 0.41592294
• LogD (pH = 7.4): 2.192307
• Log P: 3.2158453
• 摩尔折射率: 96.8768 cm^3
• 极化性: 37.623497 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: 3.17
• LOG S: -1.88
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7