N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

• ChemBase ID: 834698
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)c1ncc[nH]1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)c1ncc[nH]1
• InChI: InChI=1S/C22H31N5O/c28-22(21-24-11-12-25-21)27(15-18-6-4-10-23-14-18)17-19-7-5-13-26(16-19)20-8-2-1-3-9-20/h4,6,10-12,14,19-20H,1-3,5,7-9,13,15-17H2,(H,24,25)
• InChIKey: OTJBVYYGTSJDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• Synonyms: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1600175
• LogD (pH = 7.4): -0.17742454
• Log P: 1.6581581
• Molar Refractivity: 111.002 cm^3
• Polarizability: 42.687466 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -2.81
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6