4-(1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidine

• ChemBase ID: 419126
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O/c1-13-16(23-18(22-13)14-5-3-2-4-6-14)19(25)24-11-7-15(8-12-24)17-20-9-10-21-17/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: PTAXUGZZIPMTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidine
• Synonyms: 4-(1H-imidazol-2-yl)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.571215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2627993
• LogD (pH = 7.4): 1.991666
• Log P: 2.037247
• Molar Refractivity: 106.9556 cm^3
• Polarizability: 36.897587 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -2.84
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3