N,4-dimethyl-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 858333
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(C(=O)N2CCC(C(=O)NC)(CC2)C)cc(=O)cc(o1)C
• Canonical SMILES: CNC(=O)C1(C)CCN(CC1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C15H20N2O4/c1-10-8-11(18)9-12(21-10)13(19)17-6-4-15(2,5-7-17)14(20)16-3/h8-9H,4-7H2,1-3H3,(H,16,20)
• InChIKey: BDXURQLVTBUGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N,4-dimethyl-1-(6-methyl-4-oxopyran-2-carbonyl)piperidine-4-carboxamide
• 别名: N,4-dimethyl-1-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.437178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10714609
• LogD (pH = 7.4): 0.10714667
• Log P: 0.10714668
• 摩尔折射率: 80.2773 cm^3
• 极化性: 29.651487 Å^3
• 极化表面积: 75.71 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: -0.88
• LOG S: -1.89
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 2