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

• ChemBase编号: 670292
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: n1c(C(=O)O)cccc1CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C16H24N2O3/c1-4-18(13-8-9-21-16(2,3)10-13)11-12-6-5-7-14(17-12)15(19)20/h5-7,13H,4,8-11H2,1-3H3,(H,19,20)
• InChIKey: PFGLTAWPBTZFHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4009924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89412445
• LogD (pH = 7.4): -0.9159322
• Log P: -0.8928506
• 摩尔折射率: 81.0869 cm^3
• 极化性: 31.669495 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: 1.39
• LOG S: -2.52
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5