2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase编号: 363014
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H20N4O2/c1-13-12-17(22-25-13)18-4-2-3-11-23(18)19(24)15-7-5-14(6-8-15)16-9-10-20-21-16/h5-10,12,18H,2-4,11H2,1H3,(H,20,21)
• InChIKey: OUTYYROGJCKSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• 别名: 2-(5-methyl-3-isoxazolyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.758899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0407226
• LogD (pH = 7.4): 3.0408702
• Log P: 3.040872
• 摩尔折射率: 95.9508 cm^3
• 极化性: 36.729218 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.69
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3