1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 205681
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)cc2)C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H25NO6/c1-16-17(2)23(28)32-21-14-19(8-9-20(16)21)31-15-22(27)26-12-10-25(11-13-26,24(29)30)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,29,30)
• InChIKey: DZAZCLWPNXRFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261591
• PubChem CID: 1774557

CALCULATED PROPERTIES

• Acid pKa: 3.9232094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6186227
• LogD (pH = 7.4): 5.0938985E-4
• Log P: 3.201955
• Molar Refractivity: 117.329 cm^3
• Polarizability: 45.393723 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds