4-(piperidin-1-ylmethyl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one

• ChemBase ID: 204831
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)CCC1)CN1CCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCC2)c2c(o1)cc1c(c2)CCC1
• InChI: InChI=1S/C18H21NO2/c20-18-11-15(12-19-7-2-1-3-8-19)16-9-13-5-4-6-14(13)10-17(16)21-18/h9-11H,1-8,12H2
• InChIKey: NNOGOHWRRBOLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)-6H,7H,8H-cyclopenta[g]chromen-2-one

Database IDs

• PubChem SID: 164260741
• PubChem CID: 1770539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.83089805
• LogD (pH = 7.4): 2.6015532
• Log P: 3.3687813
• Molar Refractivity: 84.3553 cm^3
• Polarizability: 32.185734 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds