1-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxamide

• ChemBase ID: 206152
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1)CCC3
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H24N2O5/c1-12-17(27-11-18(24)23-9-7-13(8-10-23)20(22)25)6-5-15-14-3-2-4-16(14)21(26)28-19(12)15/h5-6,13H,2-4,7-11H2,1H3,(H2,22,25)
• InChIKey: ATSPLIJCJXNINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164262062
• PubChem CID: 1806956

CALCULATED PROPERTIES

• Acid pKa: 15.685334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1994581
• LogD (pH = 7.4): 1.1994585
• Log P: 1.1994585
• Molar Refractivity: 102.3952 cm^3
• Polarizability: 39.401085 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