1-benzyl-4-(piperidine-4-carbonyl)piperazine dihydrochloride

• ChemBase ID: 66375
• Molecular Formular: C17H27Cl2N3O
• Molecular Mass: 360.32178
• Monoisotopic Mass: 359.15311786
• SMILES: C(=O)(C1CCNCC1)N1CCN(CC1)Cc1ccccc1.Cl.Cl
• Canonical SMILES: O=C(C1CCNCC1)N1CCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C17H25N3O.2ClH/c21-17(16-6-8-18-9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15;;/h1-5,16,18H,6-14H2;2*1H
• InChIKey: MNBVMBARLQBNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(piperidine-4-carbonyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-benzyl-4-(piperidine-4-carbonyl)piperazine dihydrochloride
• Synonyms: (4-Benzylpiperazin-1-yl)piperidin-4-yl-methanone dihydrochloride

Database IDs

• CAS Number: 1185013-84-6
• MDL Number: MFCD05864746
• PubChem SID: 162032113
• PubChem CID: 45036890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6554148
• LogD (pH = 7.4): -1.6985233
• Log P: 1.0922344
• Molar Refractivity: 85.3536 cm^3
• Polarizability: 33.395817 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%