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

• ChemBase ID: 205091
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CCCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCCCC1)cc(=O)o2
• InChI: InChI=1S/C17H21NO2/c1-2-13-6-7-16-15(10-13)14(11-17(19)20-16)12-18-8-4-3-5-9-18/h6-7,10-11H,2-5,8-9,12H2,1H3
• InChIKey: SRSQPUKOLPPFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261001
• PubChem CID: 1771886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8022253
• LogD (pH = 7.4): 2.571289
• Log P: 3.3190858
• Molar Refractivity: 81.1163 cm^3
• Polarizability: 31.154495 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