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

• ChemBase ID: 49000
• Molecular Formular: C17H26ClN3O
• Molecular Mass: 323.86084
• Monoisotopic Mass: 323.17644015
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)N1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C17H25N3O.ClH/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;1H
• InChIKey: XLVZTWDIRNDDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(piperidine-4-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-benzyl-4-(piperidine-4-carbonyl)piperazine hydrochloride
• Synonyms: (4-Benzyl-1-piperazinyl)(4-piperidinyl)methanone hydrochloride

Database IDs

• MDL Number: MFCD13562226
• PubChem SID: 162053763
• PubChem CID: 46197568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.655415
• 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