3-(1-benzyl-1H-imidazol-2-yl)-1-(1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 640452
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ncc[nH]1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H21N5O/c25-19(17-20-8-9-21-17)24-11-4-7-16(14-24)18-22-10-12-23(18)13-15-5-2-1-3-6-15/h1-3,5-6,8-10,12,16H,4,7,11,13-14H2,(H,20,21)
• InChIKey: XTMDQAJTSVRXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-(1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-(1H-imidazole-2-carbonyl)piperidine
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-(1H-imidazol-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.824454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2590189
• LogD (pH = 7.4): 1.8805337
• Log P: 1.9086666
• Molar Refractivity: 95.9088 cm^3
• Polarizability: 36.22861 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -2.55
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4