4-{3-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]propyl}piperazin-2-one

• ChemBase ID: 857559
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(c(ncn1CCCN1CC(=O)NCC1)c1ccccc1)c1nccs1
• Canonical SMILES: O=C1NCCN(C1)CCCn1cnc(c1c1nccs1)c1ccccc1
• InChI: InChI=1S/C19H21N5OS/c25-16-13-23(11-7-20-16)9-4-10-24-14-22-17(15-5-2-1-3-6-15)18(24)19-21-8-12-26-19/h1-3,5-6,8,12,14H,4,7,9-11,13H2,(H,20,25)
• InChIKey: RJDHFTNNIBYUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]propyl}piperazin-2-one
• IUPAC Traditional name: 4-{3-[4-phenyl-5-(1,3-thiazol-2-yl)imidazol-1-yl]propyl}piperazin-2-one
• Synonyms: 4-{3-[4-phenyl-5-(1,3-thiazol-2-yl)-1H-imidazol-1-yl]propyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0116268145
• LogD (pH = 7.4): 1.370861
• Log P: 1.5168878
• Molar Refractivity: 112.5802 cm^3
• Polarizability: 40.967815 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.71
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6