N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

• ChemBase ID: 822320
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(nc(c[nH]1)C)C(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H33N5O/c1-18-13-25-22(26-18)23(29)28(15-19-7-5-11-24-14-19)17-20-8-6-12-27(16-20)21-9-3-2-4-10-21/h5,7,11,13-14,20-21H,2-4,6,8-10,12,15-17H2,1H3,(H,25,26)
• InChIKey: QDADWEAENFLPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• Synonyms: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.95
• LOG S: -3.3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 115.5935 cm^3
• Polarizability: 44.45315 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.25874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0283757
• LogD (pH = 7.4): -0.044877212
• Log P: 2.2662346