4-{[3-(pyridin-2-yl)phenyl]methyl}morpholine-2-carboxylic acid

• ChemBase编号: 458638
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C1(C(=O)O)CN(Cc2cc(c3ncccc3)ccc2)CCO1
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C17H18N2O3/c20-17(21)16-12-19(8-9-22-16)11-13-4-3-5-14(10-13)15-6-1-2-7-18-15/h1-7,10,16H,8-9,11-12H2,(H,20,21)
• InChIKey: PRQLUKGPVBKRFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(pyridin-2-yl)phenyl]methyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{[3-(pyridin-2-yl)phenyl]methyl}morpholine-2-carboxylic acid
• 别名: 4-[3-(2-pyridinyl)benzyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.951828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50203425
• LogD (pH = 7.4): -0.78603506
• Log P: -0.5005872
• 摩尔折射率: 82.1124 cm^3
• 极化性: 33.42477 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: 1.35
• LOG S: -4.6
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4