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

• ChemBase ID: 203435
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C19H22N2O5/c1-10-13-3-4-15(22)11(2)17(13)26-19(25)14(10)9-16(23)21-7-5-12(6-8-21)18(20)24/h3-4,12,22H,5-9H2,1-2H3,(H2,20,24)
• InChIKey: IZMXYROGLVEJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259345
• PubChem CID: 5574515

CALCULATED PROPERTIES

• Acid pKa: 8.212777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7182291
• LogD (pH = 7.4): 0.6572921
• Log P: 0.71906525
• Molar Refractivity: 95.2959 cm^3
• Polarizability: 36.383373 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds