1-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 204264
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-3-4-8-20-17-25(31)35-26-19(2)23(12-11-22(20)26)34-18-24(30)29-15-13-28(14-16-29,27(32)33)21-9-6-5-7-10-21/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3,(H,32,33)
• InChIKey: KMRZMOYMAAVHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164260174
• PubChem CID: 5104807

理论计算性质

• Acid pKa: 3.9373438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.08381
• LogD (pH = 7.4): 1.4596341
• Log P: 4.653532
• 摩尔折射率: 131.8161 cm^3
• 极化性: 50.8325 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