1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine

• ChemBase ID: 128832
• Molecular Formular: C24H38N2O
• Molecular Mass: 370.57132
• Monoisotopic Mass: 370.29841385
• SMILES: COc1c2CCCC(CCCN3CCN(C4CCCCC4)CC3)c2ccc1
• Canonical SMILES: COc1cccc2c1CCCC2CCCN1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
• InChIKey: PHRCDWVPTULQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine
• IUPAC Traditional name: 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine
• Synonyms: PB28; PB-28

Database IDs

• CAS Number: 172906-90-0
• PubChem SID: 162223136
• PubChem CID: 10474335
• CHEMBL: 53325
• Wikipedia Title: PB-28

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.985525
• LogD (pH = 7.4): 3.3137686
• Log P: 5.3624434
• Molar Refractivity: 114.4738 cm^3
• Polarizability: 44.90678 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false