3-hydroxy-4-(piperidin-1-ylmethyl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 193029
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: c12oc(=O)c3c(c2ccc(c1CN1CCCCC1)O)CCCC3
• Canonical SMILES: Oc1ccc2c(c1CN1CCCCC1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C19H23NO3/c21-17-9-8-14-13-6-2-3-7-15(13)19(22)23-18(14)16(17)12-20-10-4-1-5-11-20/h8-9,21H,1-7,10-12H2
• InChIKey: DCHFPDPBVJROEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(piperidin-1-ylmethyl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-hydroxy-4-(piperidin-1-ylmethyl)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164248939
• PubChem CID: 5381220

CALCULATED PROPERTIES

• Acid pKa: 6.587977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9759779
• LogD (pH = 7.4): 1.9973227
• Log P: 2.0270982
• Molar Refractivity: 90.2531 cm^3
• Polarizability: 34.779526 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds