3-({2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 843961
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C20H23N5OS/c1-14-18(27-15(2)23-14)20(26)25-9-4-6-17(13-25)19-22-8-10-24(19)12-16-5-3-7-21-11-16/h3,5,7-8,10-11,17H,4,6,9,12-13H2,1-2H3
• InChIKey: WBQDTONGXIZAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-[(2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6626772
• LogD (pH = 7.4): 1.4483552
• Log P: 1.4775864
• Molar Refractivity: 105.3446 cm^3
• Polarizability: 39.833996 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -2.21
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4