15-(piperidin-1-yl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

• ChemBase ID: 219354
• Molecular Formular: C21H18N2O
• Molecular Mass: 314.38042
• Monoisotopic Mass: 314.14191321
• SMILES: c12c3c(C(=O)c4c1cccc4)cccc3nc(c2)N1CCCCC1
• Canonical SMILES: O=C1c2ccccc2c2c3c1cccc3nc(c2)N1CCCCC1
• InChI: InChI=1S/C21H18N2O/c24-21-15-8-3-2-7-14(15)17-13-19(23-11-4-1-5-12-23)22-18-10-6-9-16(21)20(17)18/h2-3,6-10,13H,1,4-5,11-12H2
• InChIKey: JYHQOXJRKHOQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(piperidin-1-yl)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
• IUPAC Traditional name: 15-(piperidin-1-yl)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

Database IDs

• PubChem SID: 164275264
• PubChem CID: 12517746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8040905
• LogD (pH = 7.4): 4.816934
• Log P: 4.8171005
• Molar Refractivity: 96.5171 cm^3
• Polarizability: 38.979397 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds