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

• ChemBase ID: 200683
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C28H27NO6/c1-17-16-34-23-15-24-22(14-21(17)23)18(2)20(26(31)35-24)8-9-25(30)29-12-10-28(11-13-29,27(32)33)19-6-4-3-5-7-19/h3-7,14-16H,8-13H2,1-2H3,(H,32,33)
• InChIKey: MWDKDUWPVNYIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256593
• PubChem CID: 1758602

CALCULATED PROPERTIES

• Acid pKa: 4.295644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.89443
• LogD (pH = 7.4): 1.1568995
• Log P: 4.1230836
• Molar Refractivity: 129.5309 cm^3
• Polarizability: 50.836132 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