2-({[(2-butoxy-3-methoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol

• ChemBase编号: 436095
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c(c(cnc1CNCc1c(c(OC)ccc1)OCCCC)C)O)C
• Canonical SMILES: CCCCOc1c(CNCc2ncc(c(c2C)O)C)cccc1OC
• InChI: InChI=1S/C20H28N2O3/c1-5-6-10-25-20-16(8-7-9-18(20)24-4)12-21-13-17-15(3)19(23)14(2)11-22-17/h7-9,11,21H,5-6,10,12-13H2,1-4H3,(H,22,23)
• InChIKey: MNUXUPKOCITDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2-butoxy-3-methoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-({[(2-butoxy-3-methoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol
• 别名: 2-{[(2-butoxy-3-methoxybenzyl)amino]methyl}-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.79531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4105368
• LogD (pH = 7.4): 3.7234771
• Log P: 3.8517013
• 摩尔折射率: 100.1028 cm^3
• 极化性: 38.92259 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.74
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 9