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

• ChemBase ID: 204192
• Molecular Formular: C19H21ClN2O5
• Molecular Mass: 392.83344
• Monoisotopic Mass: 392.11389946
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H21ClN2O5/c1-10-12-7-14(20)16(26-2)9-15(12)27-19(25)13(10)8-17(23)22-5-3-11(4-6-22)18(21)24/h7,9,11H,3-6,8H2,1-2H3,(H2,21,24)
• InChIKey: CFPQOMCFGXITLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260102
• PubChem CID: 1768068

CALCULATED PROPERTIES

• Acid pKa: 14.704563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9555821
• LogD (pH = 7.4): 0.95558256
• Log P: 0.95558256
• Molar Refractivity: 99.5418 cm^3
• Polarizability: 38.460682 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds