1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 199974
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-17-20-9-11-22(33-3)18(2)24(20)34-25(30)21(17)10-12-23(29)28-15-13-27(14-16-28,26(31)32)19-7-5-4-6-8-19/h4-9,11H,10,12-16H2,1-3H3,(H,31,32)
• InChIKey: BRFVONMOPIHFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164255884
• PubChem CID: 1804565

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5776353
• LogD (pH = 7.4): 0.8401048
• Log P: 3.8062887
• 摩尔折射率: 127.153 cm^3
• 极化性: 48.994946 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 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