(3S)-3-benzyl-4-(1H-imidazol-2-ylmethyl)piperazin-2-one

• ChemBase ID: 771784
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1ncc[nH]1
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H18N4O/c20-15-13(10-12-4-2-1-3-5-12)19(9-8-18-15)11-14-16-6-7-17-14/h1-7,13H,8-11H2,(H,16,17)(H,18,20)/t13-/m0/s1
• InChIKey: YTEUPIPEFDCKMS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-(1H-imidazol-2-ylmethyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-(1H-imidazol-2-ylmethyl)piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-(1H-imidazol-2-ylmethyl)piperazin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -1.56
• Polar Surface Area: 61.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.605223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12655698
• LogD (pH = 7.4): 0.7894267
• Log P: 0.8176214
• Molar Refractivity: 76.8299 cm^3
• Polarizability: 29.78864 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4