methyl 6-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}pyridine-2-carboxylate

• ChemBase编号: 394136
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1c(C(=O)OC)cccc1CN(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1cccc(n1)C(=O)OC)Cc1ccccc1)C
• InChI: InChI=1S/C19H24N2O3/c1-15(14-22)11-21(12-16-7-4-3-5-8-16)13-17-9-6-10-18(20-17)19(23)24-2/h3-10,15,22H,11-14H2,1-2H3
• InChIKey: UWZDDWSXEGKCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.44026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6249305
• LogD (pH = 7.4): 2.2290695
• Log P: 2.5414238
• 摩尔折射率: 93.7616 cm^3
• 极化性: 36.64034 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.12
• LOG S: -2.4
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9