6-({1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)hexanoic acid

• ChemBase ID: 213363
• Molecular Formular: C31H36N2O7
• Molecular Mass: 548.62674
• Monoisotopic Mass: 548.2522515
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1CCC(C(=O)NCCCCCC(=O)O)(CC1)c1ccccc1
• Canonical SMILES: OC(=O)CCCCCNC(=O)C1(CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)c1ccccc1
• InChI: InChI=1S/C31H36N2O7/c1-20-17-24(34)28-21(2)23(29(38)40-25(28)18-20)19-26(35)33-15-12-31(13-16-33,22-9-5-3-6-10-22)30(39)32-14-8-4-7-11-27(36)37/h3,5-6,9-10,17-18,34H,4,7-8,11-16,19H2,1-2H3,(H,32,39)(H,36,37)
• InChIKey: YJWPUUBAPPPRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)hexanoic acid
• IUPAC Traditional name: 6-({1-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)hexanoic acid

Database IDs

• PubChem SID: 164269273
• PubChem CID: 6236142

CALCULATED PROPERTIES

• Acid pKa: 4.1792736
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1841986
• LogD (pH = 7.4): 0.28977975
• Log P: 3.5253541
• Molar Refractivity: 149.5296 cm^3
• Polarizability: 57.515846 Å^3
• Polar Surface Area: 133.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds