1-benzyl-4-(naphthalen-1-ylmethyl)piperazine hydrate

• ChemBase ID: 80284
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: N1(Cc2cccc3ccccc23)CCN(CC1)Cc1ccccc1.O
• Canonical SMILES: c1ccc(cc1)CN1CCN(CC1)Cc1cccc2c1cccc2.O
• InChI: InChI=1S/C22H24N2.H2O/c1-2-7-19(8-3-1)17-23-13-15-24(16-14-23)18-21-11-6-10-20-9-4-5-12-22(20)21;/h1-12H,13-18H2;1H2
• InChIKey: LQXCTQIGYMUBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(naphthalen-1-ylmethyl)piperazine hydrate
• IUPAC Traditional name: 1-benzyl-4-(naphthalen-1-ylmethyl)piperazine hydrate
• Synonyms: 1-benzyl-4-(1-naphthylmethyl)piperazine hydrate

Database IDs

• MDL Number: MFCD01312137
• PubChem SID: 162067404
• PubChem CID: 2775979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4020902
• LogD (pH = 7.4): 3.087467
• Log P: 4.475712
• Molar Refractivity: 101.7136 cm^3
• Polarizability: 41.016304 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true