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

• ChemBase编号: 666879
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-14-11-16(21)12-17(23-14)18(22)20-10-6-9-19(2,13-20)15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3
• InChIKey: XQGWTAFYPXBUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(3-methyl-3-phenylpiperidine-1-carbonyl)-4H-pyran-4-one
• IUPAC传统名: 2-methyl-6-(3-methyl-3-phenylpiperidine-1-carbonyl)pyran-4-one
• 别名: 2-methyl-6-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-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): 2.7884314
• LogD (pH = 7.4): 2.7884321
• Log P: 2.7884321
• 摩尔折射率: 91.7822 cm^3
• 极化性: 34.29863 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: 2.46
• LOG S: -4.8
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 2