1-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 204202
• Molecular Formular: C32H35NO6
• Molecular Mass: 529.6234
• Monoisotopic Mass: 529.24643785
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C32H35NO6/c1-19-22(29(35)39-28-20(2)27-24(17-23(19)28)25(18-38-27)31(3,4)5)11-12-26(34)33-15-13-32(14-16-33,30(36)37)21-9-7-6-8-10-21/h6-10,17-18H,11-16H2,1-5H3,(H,36,37)
• InChIKey: NQWBGPNIBTZDOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164260112
• PubChem CID: 1768105

CALCULATED PROPERTIES

• Acid pKa: 4.295644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.439486
• LogD (pH = 7.4): 2.7019558
• Log P: 5.66814
• Molar Refractivity: 148.1968 cm^3
• Polarizability: 58.12237 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds