(3S)-3-benzyl-4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one

• ChemBase ID: 481974
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1nc([nH]c1)C
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H20N4O/c1-12-18-10-14(19-12)11-20-8-7-17-16(21)15(20)9-13-5-3-2-4-6-13/h2-6,10,15H,7-9,11H2,1H3,(H,17,21)(H,18,19)/t15-/m0/s1
• InChIKey: KBUDUWKDFBDHAI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30730388
• LogD (pH = 7.4): 0.8419651
• Log P: 0.9489916
• Molar Refractivity: 81.4214 cm^3
• Polarizability: 31.552032 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.26
• LOG S: -2.36
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4