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

• ChemBase ID: 221851
• Molecular Formular: C26H25Cl3N2O3
• Molecular Mass: 519.8473
• Monoisotopic Mass: 518.09307571
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)Cl)ccc1O)CN1[C@H](c2cnccc2)CCCC1.Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCC[C@H]1c1cccnc1)O.Cl.Cl
• InChI: InChI=1S/C26H23ClN2O3.2ClH/c27-19-8-6-17(7-9-19)22-16-32-26-20(25(22)31)10-11-24(30)21(26)15-29-13-2-1-5-23(29)18-4-3-12-28-14-18;;/h3-4,6-12,14,16,23,30H,1-2,5,13,15H2;2*1H/t23-;;/m0../s1
• InChIKey: OMJZQECMPHMIKE-IFUPQEAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277761
• PubChem CID: 52994272

CALCULATED PROPERTIES

• Acid pKa: 5.3132014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5105095
• LogD (pH = 7.4): 3.5935962
• Log P: 3.6611373
• Molar Refractivity: 125.3365 cm^3
• Polarizability: 48.26873 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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