(3S)-3-benzyl-4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 442104
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1c(n2nccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCNC(=O)[C@@H]1Cc1ccccc1)n1cccn1
• InChI: InChI=1S/C22H24N4O/c1-17-8-9-20(26-12-5-10-24-26)19(14-17)16-25-13-11-23-22(27)21(25)15-18-6-3-2-4-7-18/h2-10,12,14,21H,11,13,15-16H2,1H3,(H,23,27)/t21-/m0/s1
• InChIKey: CBVPRFVQQPYHCZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7356211
• LogD (pH = 7.4): 3.2396908
• Log P: 3.4621649
• Molar Refractivity: 107.951 cm^3
• Polarizability: 41.841515 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.12
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5