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

• ChemBase ID: 206495
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)(C(=O)O)c2ccccc2)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C28H29NO6/c1-18-15-22(25-20-9-5-6-10-21(20)26(31)35-23(25)16-18)34-17-24(30)29-13-11-28(12-14-29,27(32)33)19-7-3-2-4-8-19/h2-4,7-8,15-16H,5-6,9-14,17H2,1H3,(H,32,33)
• InChIKey: GTYPHIMYOQIQGF-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]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262405
• PubChem CID: 1775743

CALCULATED PROPERTIES

• Acid pKa: 3.9218023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5561004
• LogD (pH = 7.4): 0.93859714
• Log P: 4.140788
• Molar Refractivity: 129.77 cm^3
• Polarizability: 50.109276 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