1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 205586
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Cc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-15-12-19(27)22-16(2)18(23(29)32-20(22)13-15)14-21(28)26-10-8-25(9-11-26,24(30)31)17-6-4-3-5-7-17/h3-7,12-13,27H,8-11,14H2,1-2H3,(H,30,31)
• InChIKey: MTAQXHHLBIHDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261496
• PubChem CID: 5823371

CALCULATED PROPERTIES

• Polarizability: 45.25068 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8953714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6027709
• LogD (pH = 7.4): -0.18832964
• Log P: 3.215826
• Molar Refractivity: 118.0697 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds