5-methoxy-2-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 774389
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c1c(=O)c(coc1CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25NO4/c1-29-24-17-30-22(14-23(24)27)16-26-13-5-8-21(15-26)25(28)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,17,21H,5,8,13,15-16H2,1H3
• InChIKey: LULILKZFEJONJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[3-(4-phenylbenzoyl)piperidin-1-yl]methyl}pyran-4-one
• 别名: 2-{[3-(biphenyl-4-ylcarbonyl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 16.486456
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0268784
• LogD (pH = 7.4): 3.9127645
• Log P: 3.9515743
• 摩尔折射率: 118.9249 cm^3
• 极化性: 46.33007 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.68
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6