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

• ChemBase ID: 204418
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1)CCCC3
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H26N2O5/c1-13-18(28-12-19(25)24-10-8-14(9-11-24)21(23)26)7-6-16-15-4-2-3-5-17(15)22(27)29-20(13)16/h6-7,14H,2-5,8-12H2,1H3,(H2,23,26)
• InChIKey: ZWCMEFQMFZUKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260328
• PubChem CID: 1768699

CALCULATED PROPERTIES

• Acid pKa: 15.685336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6440268
• LogD (pH = 7.4): 1.6440271
• Log P: 1.6440271
• Molar Refractivity: 106.9962 cm^3
• Polarizability: 41.235176 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds