4-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 529481
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N(Cc1cnccc1)(Cc1ccc(C(=O)O)cc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H22N2O2/c1-3-14(2)20(13-16-5-4-10-19-11-16)12-15-6-8-17(9-7-15)18(21)22/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)
• InChIKey: HEDBNLIREWGWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 4-{[(pyridin-3-ylmethyl)(sec-butyl)amino]methyl}benzoic acid
• 别名: 4-{[sec-butyl(pyridin-3-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7299433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6407639
• LogD (pH = 7.4): 0.6373442
• Log P: 0.6446971
• 摩尔折射率: 88.004 cm^3
• 极化性: 33.91892 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: 3.36
• LOG S: -2.94
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7