6-{[3-(hydroxymethyl)morpholin-4-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 599871
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: N1(C(COCC1)CO)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: OCC1COCCN1Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H16N2O4/c15-7-10-8-18-5-4-14(10)6-9-2-1-3-11(13-9)12(16)17/h1-3,10,15H,4-8H2,(H,16,17)
• InChIKey: QRGWOQSWRQXAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(hydroxymethyl)morpholin-4-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[3-(hydroxymethyl)morpholin-4-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[3-(hydroxymethyl)morpholin-4-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1872518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0588894
• LogD (pH = 7.4): -3.3414562
• Log P: -1.7524862
• 摩尔折射率: 63.8428 cm^3
• 极化性: 24.98464 Å^3
• 极化表面积: 82.89 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: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -0.15
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4