1-{6-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoyl}piperidine-4-carboxylic acid

• ChemBase ID: 213355
• Molecular Formular: C26H34N2O7
• Molecular Mass: 486.55736
• Monoisotopic Mass: 486.23660144
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCCCCC(=O)N1CCC(C(=O)O)CC1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCCCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C26H34N2O7/c1-16-13-20(34-3)24-17(2)19(26(33)35-21(24)14-16)15-22(29)27-10-6-4-5-7-23(30)28-11-8-18(9-12-28)25(31)32/h13-14,18H,4-12,15H2,1-3H3,(H,27,29)(H,31,32)
• InChIKey: IZBSPXAJROQGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{6-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]hexanoyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164269265
• PubChem CID: 4967121

CALCULATED PROPERTIES

• Acid pKa: 4.41534
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8639481
• LogD (pH = 7.4): -0.894727
• Log P: 1.9814299
• Molar Refractivity: 129.4159 cm^3
• Polarizability: 49.874786 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds