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

• ChemBase ID: 221529
• Molecular Formular: C28H29ClN2O5
• Molecular Mass: 508.99326
• Monoisotopic Mass: 508.17649972
• SMILES: c1(c(=O)c2c(c(CN3[C@H](c4cnccc4)CCCC3)c(cc2)O)oc1)c1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2CN1CCCC[C@H]1c1cccnc1)O.Cl
• InChI: InChI=1S/C28H28N2O5.ClH/c1-33-25-11-8-18(14-26(25)34-2)22-17-35-28-20(27(22)32)9-10-24(31)21(28)16-30-13-4-3-7-23(30)19-6-5-12-29-15-19;/h5-6,8-12,14-15,17,23,31H,3-4,7,13,16H2,1-2H3;1H/t23-;/m0./s1
• InChIKey: VWVLATQURCDIFG-BQAIUKQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277439
• PubChem CID: 52994266

CALCULATED PROPERTIES

• Acid pKa: 5.312979
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5911927
• LogD (pH = 7.4): 2.6741881
• Log P: 2.7417347
• Molar Refractivity: 133.4581 cm^3
• Polarizability: 51.44196 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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