4,6-dimethyl-5-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-2H-pyran-2-one

• ChemBase编号: 777091
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N1CCC(n2nnc(c2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)c1c(C)cc(=O)oc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-12(2)9-15-11-23(21-20-15)16-5-7-22(8-6-16)19(25)18-13(3)10-17(24)26-14(18)4/h10-12,16H,5-9H2,1-4H3
• InChIKey: UNOJQPDDQOLXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-2H-pyran-2-one
• IUPAC传统名: 4,6-dimethyl-5-{4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyran-2-one
• 别名: 5-{[4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-4,6-dimethyl-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6872741
• LogD (pH = 7.4): 1.6872803
• Log P: 1.6872803
• 摩尔折射率: 110.9608 cm^3
• 极化性: 37.550163 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: 0.85
• LOG S: -2.54
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4