2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 445375
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CC(C(=O)c3ncccc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C17H19N3O3/c1-2-14-15(19-11-23-14)17(22)20-9-5-6-12(10-20)16(21)13-7-3-4-8-18-13/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3
• InChIKey: UTZXWVPPFLXOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.278191
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4718999
• LogD (pH = 7.4): 1.4724911
• Log P: 1.4724988
• 摩尔折射率: 84.457 cm^3
• 极化性: 31.872982 Å^3
• 极化表面积: 76.3 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: 0.46
• LOG S: -1.88
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4