2-[4-(3-hydroxypyridine-2-carbonyl)morpholin-3-yl]acetic acid

• ChemBase编号: 515160
• 分子式: C12H14N2O5
• 平均质量: 266.24996
• 单一同位素质量: 266.09027156
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)c1ncccc1O
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ncccc1O
• InChI: InChI=1S/C12H14N2O5/c15-9-2-1-3-13-11(9)12(18)14-4-5-19-7-8(14)6-10(16)17/h1-3,8,15H,4-7H2,(H,16,17)
• InChIKey: QNSPKFOCJYVOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxypyridine-2-carbonyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(3-hydroxypyridine-2-carbonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(3-hydroxy-2-pyridinyl)carbonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5800245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5859783
• LogD (pH = 7.4): -3.250303
• Log P: 0.3421135
• 摩尔折射率: 63.9105 cm^3
• 极化性: 24.574444 Å^3
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.64
• LOG S: -1.91
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 3