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

• ChemBase ID: 206172
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C25H29NO6/c1-14-16(5-6-22(27)26-9-7-15(8-10-26)23(28)29)24(30)32-21-12-20-18(11-17(14)21)19(13-31-20)25(2,3)4/h11-13,15H,5-10H2,1-4H3,(H,28,29)
• InChIKey: YZXINPIFTNSSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262082
• PubChem CID: 1807011

CALCULATED PROPERTIES

• Acid pKa: 4.338104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2759063
• LogD (pH = 7.4): 0.52995336
• Log P: 3.4649
• Molar Refractivity: 118.5596 cm^3
• Polarizability: 46.777107 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