(3S)-3-benzyl-4-(1,3-thiazol-4-ylmethyl)piperazin-2-one

• ChemBase ID: 739431
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)Cc1cscn1
• InChI: InChI=1S/C15H17N3OS/c19-15-14(8-12-4-2-1-3-5-12)18(7-6-16-15)9-13-10-20-11-17-13/h1-5,10-11,14H,6-9H2,(H,16,19)/t14-/m0/s1
• InChIKey: HWHGUJQKCMDPFX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4032804
• LogD (pH = 7.4): 1.6000026
• Log P: 1.6031897
• Molar Refractivity: 79.2343 cm^3
• Polarizability: 30.75012 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -1.77
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4