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

• ChemBase编号: 712177
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: n1c(C(=O)O)cccc1CN(C1CC(OCC1)(C)C)C
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H22N2O3/c1-15(2)9-12(7-8-20-15)17(3)10-11-5-4-6-13(16-11)14(18)19/h4-6,12H,7-10H2,1-3H3,(H,18,19)
• InChIKey: FLIGBFVCWJIJFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4042637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2487341
• LogD (pH = 7.4): -1.2901961
• Log P: -1.2480469
• 摩尔折射率: 76.3383 cm^3
• 极化性: 29.831516 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.97
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4