1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol

• ChemBase ID: 130194
• Molecular Formular: C19H29ClN2O
• Molecular Mass: 336.89936
• Monoisotopic Mass: 336.19684124
• SMILES: CN1CCN(CC1)CC(c1cc(ccc1)Cl)C1(CCCCC1)O
• Canonical SMILES: CN1CCN(CC1)CC(C1(O)CCCCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H29ClN2O/c1-21-10-12-22(13-11-21)15-18(16-6-5-7-17(20)14-16)19(23)8-3-2-4-9-19/h5-7,14,18,23H,2-4,8-13,15H2,1H3
• InChIKey: GRUIIAQNNWQJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
• Synonyms: WY-46824

Database IDs

• PubChem SID: 162224478
• PubChem CID: 10314993
• CHEMBL: 511347
• Wikipedia Title: WY-46824

CALCULATED PROPERTIES

• Acid pKa: 14.3927355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6094151
• LogD (pH = 7.4): 2.380849
• Log P: 3.3473582
• Molar Refractivity: 97.4159 cm^3
• Polarizability: 38.26611 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true