3-(1H-imidazol-2-yl)-1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidine

• ChemBase ID: 648480
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H20N4OS/c1-10(2)12-9-21-14(18-12)15(20)19-7-3-4-11(8-19)13-16-5-6-17-13/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: SPGSFJPTDLPNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-(4-isopropyl-1,3-thiazole-2-carbonyl)piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3566531
• LogD (pH = 7.4): 2.0699463
• Log P: 2.1126726
• Molar Refractivity: 82.446 cm^3
• Polarizability: 31.317404 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.45
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3