1-benzyl-3-methylpiperazin-2-one

• ChemBase ID: 307105
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)C(NCC1)C)Cc1ccccc1
• Canonical SMILES: CC1NCCN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O/c1-10-12(15)14(8-7-13-10)9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
• InChIKey: RTJNLSJXASYVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methylpiperazin-2-one
• IUPAC Traditional name: 1-benzyl-3-methylpiperazin-2-one
• Synonyms: 1-benzyl-3-methylpiperazin-2-one

Database IDs

• CAS Number: 1094601-61-2
• MDL Number: MFCD06804000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60249394
• LogD (pH = 7.4): 0.8531841
• Log P: 1.0472268
• Molar Refractivity: 59.5311 cm^3
• Polarizability: 23.383307 Å^3
• Polar Surface Area: 32.34 Å^2