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

• ChemBase ID: 791677
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C16H22N4OS/c1-11(2)20-8-6-17-15(20)13-5-4-7-19(9-13)16(21)14-10-22-12(3)18-14/h6,8,10-11,13H,4-5,7,9H2,1-3H3
• InChIKey: UUBUMEASKIPKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2111269
• LogD (pH = 7.4): 1.838799
• Log P: 1.8662095
• Molar Refractivity: 87.3087 cm^3
• Polarizability: 33.067616 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.39
• LOG S: -1.85
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3