4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-(2-phenylphenyl)piperazin-2-one

• ChemBase ID: 601178
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: N1(C(=O)CN(Cc2nc(sc2)NC)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: CNc1scc(n1)CN1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C21H22N4OS/c1-22-21-23-17(15-27-21)13-24-11-12-25(20(26)14-24)19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,23)
• InChIKey: IZEHUIKLTRRWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-(2-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-(2-phenylphenyl)piperazin-2-one
• Synonyms: 1-(2-biphenylyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.627655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9943213
• LogD (pH = 7.4): 3.0630367
• Log P: 3.063987
• Molar Refractivity: 109.599 cm^3
• Polarizability: 42.823776 Å^3
• Polar Surface Area: 48.47 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: 2.74
• LOG S: -4.3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5