7-hydroxy-3-phenyl-8-{[(2S)-2-(pyridin-3-yl)piperidin-1-yl]methyl}-4H-chromen-4-one dihydrochloride

• ChemBase ID: 221764
• Molecular Formular: C26H26Cl2N2O3
• Molecular Mass: 485.40224
• Monoisotopic Mass: 484.13204806
• SMILES: c1(c2c(c(=O)c(co2)c2ccccc2)ccc1O)CN1[C@H](c2cnccc2)CCCC1.Cl.Cl
• Canonical SMILES: Oc1ccc2c(c1CN1CCCC[C@H]1c1cccnc1)occ(c2=O)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C26H24N2O3.2ClH/c29-24-12-11-20-25(30)22(18-7-2-1-3-8-18)17-31-26(20)21(24)16-28-14-5-4-10-23(28)19-9-6-13-27-15-19;;/h1-3,6-9,11-13,15,17,23,29H,4-5,10,14,16H2;2*1H/t23-;;/m0../s1
• InChIKey: NYUBVBWCGLXBNU-IFUPQEAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-phenyl-8-{[(2S)-2-(pyridin-3-yl)piperidin-1-yl]methyl}-4H-chromen-4-one dihydrochloride
• IUPAC Traditional name: 7-hydroxy-3-phenyl-8-{[(2S)-2-(pyridin-3-yl)piperidin-1-yl]methyl}chromen-4-one dihydrochloride

Database IDs

• PubChem SID: 164277674
• PubChem CID: 52994269

CALCULATED PROPERTIES

• Acid pKa: 5.3132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9064653
• LogD (pH = 7.4): 2.9895513
• Log P: 3.0570924
• Molar Refractivity: 120.5317 cm^3
• Polarizability: 46.41562 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds