4-benzylpiperazine-1-carboxamide

• ChemBase ID: 253200
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)N
• Canonical SMILES: NC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H17N3O/c13-12(16)15-8-6-14(7-9-15)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,13,16)
• InChIKey: DFVMGPBDKDGCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-benzylpiperazine-1-carboxamide
• Synonyms: 4-benzylpiperazine-1-carboxamide

Database IDs

• CAS Number: 89026-61-9
• MDL Number: MFCD04153421
• PubChem SID: 164309110
• PubChem CID: 851861

CALCULATED PROPERTIES

• Acid pKa: 16.038326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0268291
• LogD (pH = 7.4): 0.4505883
• Log P: 0.65511096
• Molar Refractivity: 63.5987 cm^3
• Polarizability: 24.515093 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.664

Product Information

• Purity: 95%