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

• ChemBase ID: 205910
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: C1(C(=O)O)(CCN(C(=O)COc2cc3oc(=O)ccc3cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C23H21NO6/c25-20(15-29-18-8-6-16-7-9-21(26)30-19(16)14-18)24-12-10-23(11-13-24,22(27)28)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,27,28)
• InChIKey: KPWCFYPBEYRQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261820
• PubChem CID: 1775323

CALCULATED PROPERTIES

• Acid pKa: 3.9260917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92645365
• LogD (pH = 7.4): -0.6929058
• Log P: 2.50701
• Molar Refractivity: 108.6899 cm^3
• Polarizability: 41.723297 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