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

• ChemBase ID: 205922
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N1CCC(C(=O)O)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C22H25NO6/c1-13-10-17(28-12-19(24)23-8-6-14(7-9-23)21(25)26)20-15-4-2-3-5-16(15)22(27)29-18(20)11-13/h10-11,14H,2-9,12H2,1H3,(H,25,26)
• InChIKey: BBYMKSSAUUNUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261832
• PubChem CID: 1775366

CALCULATED PROPERTIES

• Acid pKa: 3.8294742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77723616
• LogD (pH = 7.4): -0.79762864
• Log P: 2.4509697
• Molar Refractivity: 105.174 cm^3
• Polarizability: 40.560608 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