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

• ChemBase编号: 678386
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C14H16N4O3/c1-9-6-11(19)7-12(21-9)14(20)18-4-2-10(3-5-18)13-15-8-16-17-13/h6-8,10H,2-5H2,1H3,(H,15,16,17)
• InChIKey: IGSHDNLTXNAJJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.889371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62510175
• LogD (pH = 7.4): -0.6261319
• Log P: -0.6248665
• 摩尔折射率: 80.0834 cm^3
• 极化性: 28.465508 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -1.67
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2