1-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

• ChemBase ID: 199700
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H25NO6/c1-16-19(7-8-25(29)28-11-9-18(10-12-28)26(30)31)27(32)34-24-14-23-21(13-20(16)24)22(15-33-23)17-5-3-2-4-6-17/h2-6,13-15,18H,7-12H2,1H3,(H,30,31)
• InChIKey: SGETWBJOLNRLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164255610
• PubChem CID: 1804413

CALCULATED PROPERTIES

• Acid pKa: 4.338104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3780754
• LogD (pH = 7.4): 0.6321224
• Log P: 3.5670693
• Molar Refractivity: 125.0299 cm^3
• Polarizability: 50.427856 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds