4-(piperidin-1-ylmethyl)-6-(propan-2-yl)-2H-chromen-2-one

• ChemBase ID: 205214
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C(C)C)CN1CCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCC2)c2c(o1)ccc(c2)C(C)C
• InChI: InChI=1S/C18H23NO2/c1-13(2)14-6-7-17-16(10-14)15(11-18(20)21-17)12-19-8-4-3-5-9-19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3
• InChIKey: RLUKXMWBYJBRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)-6-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-isopropyl-4-(piperidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164261124
• PubChem CID: 1772300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0973325
• LogD (pH = 7.4): 2.8657067
• Log P: 3.6061049
• Molar Refractivity: 85.6649 cm^3
• Polarizability: 32.998096 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds