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

• ChemBase ID: 200385
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H23NO6/c1-15-18-11-20-21(16-5-3-2-4-6-16)14-32-22(20)13-23(18)33-26(31)19(15)12-24(28)27-9-7-17(8-10-27)25(29)30/h2-6,11,13-14,17H,7-10,12H2,1H3,(H,29,30)
• InChIKey: TZPVCMQRWBBKPH-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)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164256295
• PubChem CID: 1757741

CALCULATED PROPERTIES

• Acid pKa: 3.8304594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4497133
• LogD (pH = 7.4): -0.1256308
• Log P: 3.1225004
• Molar Refractivity: 120.4289 cm^3
• Polarizability: 48.585533 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