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

• ChemBase编号: 204554
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-2-3-7-19-16-25(30)34-23-17-21(10-11-22(19)23)33-18-24(29)28-14-12-27(13-15-28,26(31)32)20-8-5-4-6-9-20/h4-6,8-11,16-17H,2-3,7,12-15,18H2,1H3,(H,31,32)
• InChIKey: HYWCEKODDLAZFM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260464
• PubChem CID: 3265853

理论计算性质

• Acid pKa: 3.9235964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.557151
• LogD (pH = 7.4): 0.9388701
• Log P: 4.1401105
• 摩尔折射率: 126.7749 cm^3
• 极化性: 49.06826 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