3-({1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidin-4-yl}formamido)propanoic acid

• ChemBase ID: 213329
• Molecular Formular: C21H23ClN2O7
• Molecular Mass: 450.86952
• Monoisotopic Mass: 450.11937877
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1CCC(C(=O)NCCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCNC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C21H23ClN2O7/c1-11-13-8-15(22)16(25)10-17(13)31-21(30)14(11)9-18(26)24-6-3-12(4-7-24)20(29)23-5-2-19(27)28/h8,10,12,25H,2-7,9H2,1H3,(H,23,29)(H,27,28)
• InChIKey: IONXIXRVJSSVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidin-4-yl}formamido)propanoic acid
• IUPAC Traditional name: 3-({1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl}formamido)propanoic acid

Database IDs

• PubChem SID: 164269239
• PubChem CID: 6236124

CALCULATED PROPERTIES

• Acid pKa: 4.42502
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.42987186
• LogD (pH = 7.4): -3.2815707
• Log P: 0.74836063
• Molar Refractivity: 110.7402 cm^3
• Polarizability: 42.68098 Å^3
• Polar Surface Area: 133.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds