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

• ChemBase ID: 199042
• Molecular Formular: C32H27NO6
• Molecular Mass: 521.55988
• Monoisotopic Mass: 521.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C32H27NO6/c1-20-23-16-25-26(21-8-4-2-5-9-21)19-38-27(25)18-28(23)39-30(35)24(20)17-29(34)33-14-12-32(13-15-33,31(36)37)22-10-6-3-7-11-22/h2-11,16,18-19H,12-15,17H2,1H3,(H,36,37)
• InChIKey: RBODNDSRMHFWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254952
• PubChem CID: 1754087

CALCULATED PROPERTIES

• Acid pKa: 3.897297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2040138
• LogD (pH = 7.4): 1.5973309
• Log P: 4.812319
• Molar Refractivity: 145.0249 cm^3
• Polarizability: 58.18828 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds