4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid

• ChemBase编号: 839437
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(c1ccc(CN(C(Cc2nccc(c2)C)C)C)cc1)O
• Canonical SMILES: CC(N(Cc1ccc(cc1)C(=O)O)C)Cc1nccc(c1)C
• InChI: InChI=1S/C18H22N2O2/c1-13-8-9-19-17(10-13)11-14(2)20(3)12-15-4-6-16(7-5-15)18(21)22/h4-10,14H,11-12H2,1-3H3,(H,21,22)
• InChIKey: TYFKSNUVEZWWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• IUPAC传统名: 4-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)benzoic acid
• 别名: 4-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5999608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55509895
• LogD (pH = 7.4): 0.5934398
• Log P: 0.59508723
• 摩尔折射率: 87.9498 cm^3
• 极化性: 33.76524 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: 0.86
• LOG S: -0.81
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6