2-(3-ethyl-3-methylpiperidine-1-carbonyl)-6-methyl-4H-pyran-4-one

• ChemBase编号: 318371
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: c1(C(=O)N2CC(CCC2)(CC)C)cc(=O)cc(o1)C
• Canonical SMILES: CCC1(C)CCCN(C1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C15H21NO3/c1-4-15(3)6-5-7-16(10-15)14(18)13-9-12(17)8-11(2)19-13/h8-9H,4-7,10H2,1-3H3
• InChIKey: VQRQFBJNSMBLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-3-methylpiperidine-1-carbonyl)-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-(3-ethyl-3-methylpiperidine-1-carbonyl)-6-methylpyran-4-one
• 别名: 2-[(3-ethyl-3-methylpiperidin-1-yl)carbonyl]-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0991955
• LogD (pH = 7.4): 2.0991967
• Log P: 2.0991967
• 摩尔折射率: 76.2882 cm^3
• 极化性: 28.396128 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.76
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 2