2,2-dimethyl-6-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 472239
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)C2=CC(=O)CC(O2)(C)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)9-14-12-23(21-20-14)15-5-7-22(8-6-15)18(25)17-10-16(24)11-19(3,4)26-17/h10,12-13,15H,5-9,11H2,1-4H3
• InChIKey: AGLRXXJCKURBGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.373327
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5791391
• LogD (pH = 7.4): 1.5791442
• Log P: 1.5791444
• 摩尔折射率: 110.839 cm^3
• 极化性: 37.795975 Å^3
• 极化表面积: 77.32 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: 1.78
• LOG S: -3.35
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4