1-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 205487
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1CCC(C(=O)O)CC1)cc3)CCCC2
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H23NO6/c23-19(22-9-7-13(8-10-22)20(24)25)12-27-14-5-6-16-15-3-1-2-4-17(15)21(26)28-18(16)11-14/h5-6,11,13H,1-4,7-10,12H2,(H,24,25)
• InChIKey: CRCZFYDSRBICEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261397
• PubChem CID: 1773456

CALCULATED PROPERTIES

• Acid pKa: 3.8305063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26481113
• LogD (pH = 7.4): -1.3105583
• Log P: 1.9375484
• Molar Refractivity: 100.1328 cm^3
• Polarizability: 38.800926 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds