(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-{[(2S)-2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 221763
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: c12c(CN3[C@H](c4cnccc4)CCCC3)c(ccc2C(=O)/C(=C/c2ccc(cc2)OC)/O1)O
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCC[C@H]1c1cccnc1)O
• InChI: InChI=1S/C27H26N2O4/c1-32-20-9-7-18(8-10-20)15-25-26(31)21-11-12-24(30)22(27(21)33-25)17-29-14-3-2-6-23(29)19-5-4-13-28-16-19/h4-5,7-13,15-16,23,30H,2-3,6,14,17H2,1H3/b25-15-/t23-/m0/s1
• InChIKey: NSPKOYAWBNWQTQ-GEGYVFIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-{[(2S)-2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-{[(2S)-2-(pyridin-3-yl)piperidin-1-yl]methyl}-1-benzofuran-3-one

Database IDs

• PubChem SID: 164277673
• PubChem CID: 29148174

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3473246
• LogD (pH = 7.4): 3.1428008
• Log P: 3.165908
• Molar Refractivity: 128.301 cm^3
• Polarizability: 48.92655 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.432371

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds