1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 205987
• Molecular Formular: C18H19ClN2O5
• Molecular Mass: 378.80686
• Monoisotopic Mass: 378.0982494
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C18H19ClN2O5/c1-9-11-6-13(19)14(22)8-15(11)26-18(25)12(9)7-16(23)21-4-2-10(3-5-21)17(20)24/h6,8,10,22H,2-5,7H2,1H3,(H2,20,24)
• InChIKey: XFYZFVDDYPBOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164261897
• PubChem CID: 5582158

CALCULATED PROPERTIES

• Acid pKa: 6.2130914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7334581
• LogD (pH = 7.4): -0.35722646
• Log P: 0.8096885
• Molar Refractivity: 95.0595 cm^3
• Polarizability: 36.564545 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