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

• ChemBase编号: 207087
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-3-7-19-16-24(30)34-25-18(2)22(11-10-21(19)25)33-17-23(29)28-14-12-27(13-15-28,26(31)32)20-8-5-4-6-9-20/h4-6,8-11,16H,3,7,12-15,17H2,1-2H3,(H,31,32)
• InChIKey: XJBXSWOMPZIREV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262997
• PubChem CID: 1777993

理论计算性质

• Acid pKa: 3.9373455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.639243
• LogD (pH = 7.4): 1.0150663
• Log P: 4.2089634
• 摩尔折射率: 127.2151 cm^3
• 极化性: 48.994534 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