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

• ChemBase ID: 193467
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c12oc(=O)c3c(c2ccc(c1CN1CCC(CC1)C)O)CCCC3
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H25NO3/c1-13-8-10-21(11-9-13)12-17-18(22)7-6-15-14-4-2-3-5-16(14)20(23)24-19(15)17/h6-7,13,22H,2-5,8-12H2,1H3
• InChIKey: GEEDXBARCMXBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249377
• PubChem CID: 5925738

CALCULATED PROPERTIES

• Acid pKa: 6.588869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2451649
• LogD (pH = 7.4): 2.2674532
• Log P: 2.3030221
• Molar Refractivity: 94.8017 cm^3
• Polarizability: 36.6216 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