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

• ChemBase ID: 564014
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C20H23N5OS/c1-14-18(27-15(2)23-14)20(26)25-10-5-6-16(12-25)19-22-9-11-24(19)13-17-7-3-4-8-21-17/h3-4,7-9,11,16H,5-6,10,12-13H2,1-2H3
• InChIKey: GPGLKRYWJDOZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 2-[(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): 0.8188123
• LogD (pH = 7.4): 1.5317203
• Log P: 1.5590583
• Molar Refractivity: 104.8224 cm^3
• Polarizability: 39.834858 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