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

• ChemBase编号: 724392
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H21NO4/c1-19(14-7-4-3-5-8-14)9-6-10-20(13-19)18(22)16-11-15(21)17(23-2)12-24-16/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3
• InChIKey: SXBPDDOOUJUSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-(3-methyl-3-phenylpiperidine-1-carbonyl)-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-(3-methyl-3-phenylpiperidine-1-carbonyl)pyran-4-one
• 别名: 5-methoxy-2-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.452362
• LogD (pH = 7.4): 2.4523623
• Log P: 2.4523623
• 摩尔折射率: 92.6817 cm^3
• 极化性: 34.99759 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -4.27
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3