1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 216205
• 分子式: C29H31NO6
• 平均质量: 489.55954
• 单一同位素质量: 489.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C29H31NO6/c1-19(2)18-35-22-9-10-23-20(3)24(27(32)36-25(23)17-22)11-12-26(31)30-15-13-29(14-16-30,28(33)34)21-7-5-4-6-8-21/h4-10,17H,1,11-16,18H2,2-3H3,(H,33,34)
• InChIKey: SRZPAFAPXNUFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164272115
• PubChem CID: 16406633

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.038825
• LogD (pH = 7.4): 1.3012944
• Log P: 4.2674785
• 摩尔折射率: 135.5565 cm^3
• 极化性: 52.50181 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds