4-methyl-2-phenyl-1-(piperidin-4-yl)piperazine trihydrochloride

• ChemBase ID: 262723
• Molecular Formular: C16H28Cl3N3
• Molecular Mass: 368.77262
• Monoisotopic Mass: 367.13488095
• SMILES: N1(C(CN(CC1)C)c1ccccc1)C1CCNCC1.Cl.Cl.Cl
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C1CCNCC1.Cl.Cl.Cl
• InChI: InChI=1S/C16H25N3.3ClH/c1-18-11-12-19(15-7-9-17-10-8-15)16(13-18)14-5-3-2-4-6-14;;;/h2-6,15-17H,7-13H2,1H3;3*1H
• InChIKey: YHTUFZUBWHDINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-1-(piperidin-4-yl)piperazine trihydrochloride
• IUPAC Traditional name: 4-methyl-2-phenyl-1-(piperidin-4-yl)piperazine trihydrochloride
• Synonyms: 4-methyl-2-phenyl-1-(piperidin-4-yl)piperazine trihydrochloride

Database IDs

• MDL Number: MFCD12913233
• PubChem SID: 164318633
• PubChem CID: 45792139

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.30414
• LogD (pH = 7.4): -2.0056298
• Log P: 1.4652874
• Molar Refractivity: 80.4774 cm^3
• Polarizability: 31.915226 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%