4-(1H-imidazol-1-yl)-1-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 743315
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(nc(cs1)c1ccccc1)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1scc(n1)c1ccccc1)n1cncc1
• InChI: InChI=1S/C18H18N4O2S/c23-16(24)18(22-11-8-19-13-22)6-9-21(10-7-18)17-20-15(12-25-17)14-4-2-1-3-5-14/h1-5,8,11-13H,6-7,9-10H2,(H,23,24)
• InChIKey: BQONYAJTPPBABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1303124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.254075
• LogD (pH = 7.4): 1.5306258
• Log P: 2.2903645
• Molar Refractivity: 95.4294 cm^3
• Polarizability: 37.422203 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -2.96
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4