6-[(3-phenoxyazetidin-1-yl)methyl]pyridine-2-carboxylic acid

• ChemBase编号: 530606
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: N1(CC(C1)Oc1ccccc1)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C16H16N2O3/c19-16(20)15-8-4-5-12(17-15)9-18-10-14(11-18)21-13-6-2-1-3-7-13/h1-8,14H,9-11H2,(H,19,20)
• InChIKey: CGEZDKQGMHEVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-phenoxyazetidin-1-yl)methyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(3-phenoxyazetidin-1-yl)methyl]pyridine-2-carboxylic acid
• 别名: 6-[(3-phenoxyazetidin-1-yl)methyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2741024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27077532
• LogD (pH = 7.4): -0.95619684
• Log P: 0.49047536
• 摩尔折射率: 77.0592 cm^3
• 极化性: 30.197193 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: 0.79
• LOG S: -1.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5