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

• ChemBase编号: 708430
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(C(=O)c3ncccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H21N3O3/c1-12(2)15-10-16(24-20-15)18(23)21-9-5-6-13(11-21)17(22)14-7-3-4-8-19-14/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3
• InChIKey: JWKWWLYUQHGTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.2779665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0815127
• LogD (pH = 7.4): 2.0821044
• Log P: 2.082112
• 摩尔折射率: 89.5583 cm^3
• 极化性: 33.706566 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: 0.57
• LOG S: -2.07
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4