6-({1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)hexanoic acid

• ChemBase ID: 215307
• Molecular Formular: C32H38N2O8
• Molecular Mass: 578.65272
• Monoisotopic Mass: 578.26281619
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N1CCC(C(=O)NCCCCCC(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)NCCCCCC(=O)O)c1ccccc1
• InChI: InChI=1S/C32H38N2O8/c1-21-23-13-14-25(40-2)29(41-3)28(23)42-30(38)24(21)20-26(35)34-18-15-32(16-19-34,22-10-6-4-7-11-22)31(39)33-17-9-5-8-12-27(36)37/h4,6-7,10-11,13-14H,5,8-9,12,15-20H2,1-3H3,(H,33,39)(H,36,37)
• InChIKey: PNQJXHVESABNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({1-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)hexanoic acid
• IUPAC Traditional name: 6-({1-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)hexanoic acid

Database IDs

• PubChem SID: 164271217
• PubChem CID: 16405912

CALCULATED PROPERTIES

• Acid pKa: 4.1794167
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6619661
• LogD (pH = 7.4): -0.04720331
• Log P: 3.0001554
• Molar Refractivity: 155.4339 cm^3
• Polarizability: 60.19846 Å^3
• Polar Surface Area: 131.47 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds