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

• ChemBase ID: 221905
• Molecular Formular: C27H28Cl2N2O4
• Molecular Mass: 515.42822
• Monoisotopic Mass: 514.14261275
• SMILES: c1(c2oc(=O)c(cc2ccc1O)c1ccc(cc1)OC)CN1[C@H](c2cnccc2)CCCC1.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(c(c2oc1=O)CN1CCCC[C@H]1c1cccnc1)O.Cl.Cl
• InChI: InChI=1S/C27H26N2O4.2ClH/c1-32-21-10-7-18(8-11-21)22-15-19-9-12-25(30)23(26(19)33-27(22)31)17-29-14-3-2-6-24(29)20-5-4-13-28-16-20;;/h4-5,7-13,15-16,24,30H,2-3,6,14,17H2,1H3;2*1H/t24-;;/m0../s1
• InChIKey: DYSLTQWMBZBXOG-ASMAMLKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277815
• PubChem CID: 52994273

CALCULATED PROPERTIES

• Acid pKa: 6.5937257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9914685
• LogD (pH = 7.4): 3.0155306
• Log P: 3.0236266
• Molar Refractivity: 127.2554 cm^3
• Polarizability: 49.012993 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