6-{[ethyl(oxan-4-yl)amino]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 454270
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: n1c(C(=O)O)cccc1CN(C1CCOCC1)CC
• Canonical SMILES: CCN(C1CCOCC1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H20N2O3/c1-2-16(12-6-8-19-9-7-12)10-11-4-3-5-13(15-11)14(17)18/h3-5,12H,2,6-10H2,1H3,(H,17,18)
• InChIKey: PKXDUNQAQWSRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[ethyl(oxan-4-yl)amino]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[ethyl(oxan-4-yl)amino]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[ethyl(tetrahydro-2H-pyran-4-yl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.388979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5905242
• LogD (pH = 7.4): -1.6184778
• Log P: -1.5894871
• 摩尔折射率: 72.0299 cm^3
• 极化性: 27.994556 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.44
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5