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

• ChemBase ID: 221833
• Molecular Formular: C27H28Cl2N2O4
• Molecular Mass: 515.42822
• Monoisotopic Mass: 514.14261275
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)OC)ccc1O)CN1[C@H](c2cnccc2)CCCC1.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1CCCC[C@H]1c1cccnc1)O.Cl.Cl
• InChI: InChI=1S/C27H26N2O4.2ClH/c1-32-20-9-7-18(8-10-20)23-17-33-27-21(26(23)31)11-12-25(30)22(27)16-29-14-3-2-6-24(29)19-5-4-13-28-15-19;;/h4-5,7-13,15,17,24,30H,2-3,6,14,16H2,1H3;2*1H/t24-;;/m0../s1
• InChIKey: QETNNAAPZRRUKJ-ASMAMLKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277743
• PubChem CID: 52994270

CALCULATED PROPERTIES

• Acid pKa: 5.3133597
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7487438
• LogD (pH = 7.4): 2.8318946
• Log P: 2.8994324
• Molar Refractivity: 126.9949 cm^3
• Polarizability: 48.923935 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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