4-phenyl-1-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase ID: 200253
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C28H27NO6/c1-16-15-34-24-18(3)25-21(13-20(16)24)17(2)22(26(31)35-25)14-23(30)29-11-9-28(10-12-29,27(32)33)19-7-5-4-6-8-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,32,33)
• InChIKey: ACSTUITVHMVELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164256163
• PubChem CID: 1757232

CALCULATED PROPERTIES

• Acid pKa: 3.8993917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5856504
• LogD (pH = 7.4): 0.9780286
• Log P: 4.191936
• Molar Refractivity: 129.9711 cm^3
• Polarizability: 50.76096 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds