1-benzyl-4-(pyrrolidine-2-carbonyl)piperazine hydrochloride

• ChemBase ID: 48914
• Molecular Formular: C16H24ClN3O
• Molecular Mass: 309.83426
• Monoisotopic Mass: 309.16079008
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)C1NCCC1.Cl
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)C1CCCN1.Cl
• InChI: InChI=1S/C16H23N3O.ClH/c20-16(15-7-4-8-17-15)19-11-9-18(10-12-19)13-14-5-2-1-3-6-14;/h1-3,5-6,15,17H,4,7-13H2;1H
• InChIKey: SFXWRPXDGLUASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(pyrrolidine-2-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-benzyl-4-(pyrrolidine-2-carbonyl)piperazine hydrochloride
• Synonyms: (4-Benzyl-1-piperazinyl)(2-pyrrolidinyl)methanone hydrochloride

Database IDs

• MDL Number: MFCD13562160
• PubChem SID: 162053677
• PubChem CID: 56831891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.312868
• LogD (pH = 7.4): -1.3219674
• Log P: 1.1148608
• Molar Refractivity: 80.3426 cm^3
• Polarizability: 31.55145 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