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

• ChemBase ID: 221651
• Molecular Formular: C28H30Cl2N2O5
• Molecular Mass: 545.4542
• Monoisotopic Mass: 544.15317743
• SMILES: c1(c2oc(=O)c(cc2ccc1O)c1cc(c(cc1)OC)OC)CN1[C@H](c2cnccc2)CCCC1.Cl.Cl
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(c(c2oc1=O)CN1CCCC[C@H]1c1cccnc1)O.Cl.Cl
• InChI: InChI=1S/C28H28N2O5.2ClH/c1-33-25-11-9-18(15-26(25)34-2)21-14-19-8-10-24(31)22(27(19)35-28(21)32)17-30-13-4-3-7-23(30)20-6-5-12-29-16-20;;/h5-6,8-12,14-16,23,31H,3-4,7,13,17H2,1-2H3;2*1H/t23-;;/m0../s1
• InChIKey: CDRUAADIGQZADJ-IFUPQEAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277561
• PubChem CID: 52994268

CALCULATED PROPERTIES

• Acid pKa: 6.593348
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8340641
• LogD (pH = 7.4): 2.857846
• Log P: 2.8659024
• Molar Refractivity: 133.7186 cm^3
• Polarizability: 51.53031 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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