2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 333172
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(c1c(CN(Cc2ncccc2)CC(C)C)cccc1)O
• Canonical SMILES: CC(CN(Cc1ccccc1C(=O)O)Cc1ccccn1)C
• InChI: InChI=1S/C18H22N2O2/c1-14(2)11-20(13-16-8-5-6-10-19-16)12-15-7-3-4-9-17(15)18(21)22/h3-10,14H,11-13H2,1-2H3,(H,21,22)
• InChIKey: YRGMIGIXQRZNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3134682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68019336
• LogD (pH = 7.4): 0.6315949
• Log P: 0.68027663
• 摩尔折射率: 87.5346 cm^3
• 极化性: 33.920155 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.76
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7