1-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide

• ChemBase ID: 581185
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c(nc([nH]1)CNC(=O)C1N(C)CCCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCCCN1C
• InChI: InChI=1S/C23H27N5O/c1-16-9-11-17(12-10-16)21-22(18-7-3-5-13-24-18)27-20(26-21)15-25-23(29)19-8-4-6-14-28(19)2/h3,5,7,9-13,19H,4,6,8,14-15H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: GSJJZSVYPVJBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide
• Synonyms: 1-methyl-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0722204
• LogD (pH = 7.4): 2.7387466
• Log P: 3.1082797
• Molar Refractivity: 113.8635 cm^3
• Polarizability: 46.717083 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -4.94
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5