3-(1-benzyl-1H-imidazol-2-yl)-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 751457
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2n(ccn2)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-15-22-18(14-26-15)20(25)24-10-5-8-17(13-24)19-21-9-11-23(19)12-16-6-3-2-4-7-16/h2-4,6-7,9,11,14,17H,5,8,10,12-13H2,1H3
• InChIKey: DWOUSJUQOKNOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 3-(1-benzyl-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): 2.1699536
• LogD (pH = 7.4): 2.7907662
• Log P: 2.8172996
• Molar Refractivity: 102.7539 cm^3
• Polarizability: 38.956295 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.97
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4