2-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid

• ChemBase编号: 715325
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(c1ncccc1C)C(N(Cc1c(C(=O)O)cccc1)C)C
• Canonical SMILES: CC(N(Cc1ccccc1C(=O)O)C)Cc1ncccc1C
• InChI: InChI=1S/C18H22N2O2/c1-13-7-6-10-19-17(13)11-14(2)20(3)12-15-8-4-5-9-16(15)18(21)22/h4-10,14H,11-12H2,1-3H3,(H,21,22)
• InChIKey: VXOUXNLIRRJHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• IUPAC传统名: 2-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• 别名: 2-({methyl[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2420118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57450116
• LogD (pH = 7.4): 0.5933571
• Log P: 0.5951538
• 摩尔折射率: 87.9498 cm^3
• 极化性: 33.767124 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.7
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6