1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 207426
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1)cc(c2)C
• InChI: InChI=1S/C27H29NO6/c1-3-7-19-16-24(30)34-22-15-18(2)14-21(25(19)22)33-17-23(29)28-12-10-27(11-13-28,26(31)32)20-8-5-4-6-9-20/h4-6,8-9,14-16H,3,7,10-13,17H2,1-2H3,(H,31,32)
• InChIKey: RKBWKVPCIGPTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164263336
• PubChem CID: 1779726

CALCULATED PROPERTIES

• Acid pKa: 3.9229765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6254065
• LogD (pH = 7.4): 1.0073942
• Log P: 4.2089634
• Molar Refractivity: 127.2151 cm^3
• Polarizability: 48.9946 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds