2-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 355661
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(onc(c1)C)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C16H19N3O2/c1-12-9-14(21-18-12)11-19-8-4-5-13(10-19)16(20)15-6-2-3-7-17-15/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3
• InChIKey: XIRLEGZIPNFHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(3-methylisoxazol-5-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.382398
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23009929
• LogD (pH = 7.4): 1.2654868
• Log P: 1.4819943
• 摩尔折射率: 80.0278 cm^3
• 极化性: 30.516867 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.25
• LOG S: -1.34
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4