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

• ChemBase ID: 844672
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C21H24N4OS/c1-16-22-9-11-24(16)13-18-8-5-10-25(14-18)21(26)19-15-27-20(23-19)12-17-6-3-2-4-7-17/h2-4,6-7,9,11,15,18H,5,8,10,12-14H2,1H3
• InChIKey: LOZCXROJFIJKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.800978
• LogD (pH = 7.4): 2.5694299
• Log P: 2.8135967
• Molar Refractivity: 107.4612 cm^3
• Polarizability: 40.79882 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -4.0
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5