1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 216645
• 分子式: C29H31NO6
• 平均质量: 489.55954
• 单一同位素质量: 489.21513772
• SMILES: c1(c(c2c(oc1=O)cc(cc2OCC(=C)C)C)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C29H31NO6/c1-18(2)17-35-23-14-19(3)15-24-26(23)20(4)22(27(32)36-24)16-25(31)30-12-10-29(11-13-30,28(33)34)21-8-6-5-7-9-21/h5-9,14-15H,1,10-13,16-17H2,2-4H3,(H,33,34)
• InChIKey: RVWQXQUGJJVBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164272555
• PubChem CID: 16406904

理论计算性质

• Acid pKa: 3.89312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.724
• LogD (pH = 7.4): 1.119197
• Log P: 4.3363314
• 摩尔折射率: 135.9967 cm^3
• 极化性: 52.42759 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 7
• 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