2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 729731
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(noc(c1)C)C1N(Cc2c(C(=O)O)cccn2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C16H19N3O3/c1-11-9-13(18-22-11)15-6-2-3-8-19(15)10-14-12(16(20)21)5-4-7-17-14/h4-5,7,9,15H,2-3,6,8,10H2,1H3,(H,20,21)
• InChIKey: FDYUJWHAOBZACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1547315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54335696
• LogD (pH = 7.4): -1.3661411
• Log P: -0.5046273
• 摩尔折射率: 81.7472 cm^3
• 极化性: 30.969559 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 1.53
• LOG S: -2.71
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4