1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-phenylethan-1-one

• ChemBase ID: 223280
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: c1(c(c(C(=O)Cc2ccccc2)ccc1O)O)CN1CCCCC1
• Canonical SMILES: O=C(c1ccc(c(c1O)CN1CCCCC1)O)Cc1ccccc1
• InChI: InChI=1S/C20H23NO3/c22-18-10-9-16(19(23)13-15-7-3-1-4-8-15)20(24)17(18)14-21-11-5-2-6-12-21/h1,3-4,7-10,22,24H,2,5-6,11-14H2
• InChIKey: OGEHKOMXODVETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-phenylethanone

Database IDs

• PubChem SID: 164279190
• PubChem CID: 30858765

CALCULATED PROPERTIES

• Acid pKa: 6.7073984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7300822
• LogD (pH = 7.4): 2.8350167
• Log P: 2.8620102
• Molar Refractivity: 95.8292 cm^3
• Polarizability: 36.710754 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds