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

• ChemBase编号: 820097
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Cn2nnc(c2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)8-16-13-24(22-21-16)12-15-6-5-7-23(11-15)19(26)18-9-17(25)10-20(3,4)27-18/h9,13-15H,5-8,10-12H2,1-4H3
• InChIKey: SRYMCTNKJOPKOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.369015
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.081296
• LogD (pH = 7.4): 2.0813017
• Log P: 2.081302
• 摩尔折射率: 115.5582 cm^3
• 极化性: 39.631405 Å^3
• 极化表面积: 77.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 77.32 Å^2