1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide

• ChemBase ID: 205251
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H26N2O5/c1-12-15-4-6-17(27-3)13(2)19(15)28-21(26)16(12)5-7-18(24)23-10-8-14(9-11-23)20(22)25/h4,6,14H,5,7-11H2,1-3H3,(H2,22,25)
• InChIKey: VIHZVRKHEPOGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164261161
• PubChem CID: 1772462

CALCULATED PROPERTIES

• Acid pKa: 16.234707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3095253
• LogD (pH = 7.4): 1.3095279
• Log P: 1.309528
• Molar Refractivity: 104.3792 cm^3
• Polarizability: 40.12018 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds