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

• ChemBase编号: 405557
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: c1c(=O)c(coc1CN1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23NO4/c1-27-22-15-28-20(12-21(22)25)14-24-10-4-7-19(13-24)23(26)18-9-8-16-5-2-3-6-17(16)11-18/h2-3,5-6,8-9,11-12,15,19H,4,7,10,13-14H2,1H3
• InChIKey: GJZONPLBPGNMGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.417593
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2957656
• LogD (pH = 7.4): 3.2473083
• Log P: 3.2938259
• 摩尔折射率: 110.2389 cm^3
• 极化性: 42.879044 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.97
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5