5-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 487062
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C(=O)O)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-21(16(23)14-15(17(24)25)20-13-19-14)12-18(8-4-2-5-9-18)22-10-6-3-7-11-22/h13H,2-12H2,1H3,(H,19,20)(H,24,25)
• InChIKey: VOMQAPDIWSRXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})carbamoyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-({methyl[(1-piperidin-1-ylcyclohexyl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1617584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0343435
• LogD (pH = 7.4): -1.0270296
• Log P: -1.0256574
• Molar Refractivity: 95.7112 cm^3
• Polarizability: 36.368866 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -3.59
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5