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

• ChemBase编号: 537384
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N1(C(c2cc(OC)ccc2)CCCC1)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C19H23NO4/c1-22-15-7-5-6-14(10-15)17-8-3-4-9-20(17)12-16-11-18(21)19(23-2)13-24-16/h5-7,10-11,13,17H,3-4,8-9,12H2,1-2H3
• InChIKey: LDKLVJIYYCSNJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4874873
• LogD (pH = 7.4): 2.702418
• Log P: 2.798027
• 摩尔折射率: 94.6317 cm^3
• 极化性: 35.98404 Å^3
• 极化表面积: 48.0 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: 2.79
• LOG S: -2.98
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 5