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

• ChemBase编号: 518447
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(cc(o1)CN1CC(C(=O)c2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-21(19-10-4-5-11-22-19)17-9-6-12-24(14-17)15-18-13-20(23-26-18)16-7-2-1-3-8-16/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2
• InChIKey: BPYMVNZJYHBLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(3-phenylisoxazol-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): 1.3493221
• LogD (pH = 7.4): 3.0041149
• Log P: 3.3837
• 摩尔折射率: 100.2005 cm^3
• 极化性: 39.718784 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.4
• LOG S: -2.77
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5