2-hydroxy-3-(piperidin-1-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one

• ChemBase ID: 226917
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(CC1)cccc2)CN1CCCCC1
• Canonical SMILES: Oc1occ(c(=O)c1CN1CCCCC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O3/c24-20-18(13-23-11-8-16-6-2-3-7-17(16)12-23)15-26-21(25)19(20)14-22-9-4-1-5-10-22/h2-3,6-7,15,25H,1,4-5,8-14H2
• InChIKey: SYBRTWPIFGVYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(piperidin-1-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-hydroxy-3-(piperidin-1-ylmethyl)pyran-4-one

Database IDs

• PubChem SID: 164282827
• PubChem CID: 71754062

CALCULATED PROPERTIES

• Acid pKa: 7.5270863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53337765
• LogD (pH = 7.4): 2.231089
• Log P: 2.4587348
• Molar Refractivity: 112.9954 cm^3
• Polarizability: 39.63896 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds