1-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide

• ChemBase ID: 202634
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H22N2O5/c1-11-14-3-2-13(22)10-16(14)26-19(25)15(11)4-5-17(23)21-8-6-12(7-9-21)18(20)24/h2-3,10,12,22H,4-9H2,1H3,(H2,20,24)
• InChIKey: VJVYVQJGRPSKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164258544
• PubChem CID: 5574138

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6479299
• LogD (pH = 7.4): 0.4988441
• Log P: 0.6502125
• Molar Refractivity: 94.8557 cm^3
• Polarizability: 36.45583 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds