2-methyl-6-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 544562
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(C(=O)N2CC(c3n[nH]cc3)CCC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C15H17N3O3/c1-10-7-12(19)8-14(21-10)15(20)18-6-2-3-11(9-18)13-4-5-16-17-13/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,16,17)
• InChIKey: RAEDAMXYQHTFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 2-methyl-6-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]pyran-4-one
• 别名: 2-methyl-6-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.342578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9223643
• LogD (pH = 7.4): 0.9224509
• Log P: 0.9224521
• 摩尔折射率: 80.5966 cm^3
• 极化性: 29.30204 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.62
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2