5-{[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 319362
• Molecular Formular: C12H18N4O5S
• Molecular Mass: 330.36012
• Monoisotopic Mass: 330.0997907
• SMILES: c1(c(C(=O)NCC2CN(S(=O)(=O)C)CCC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H18N4O5S/c1-22(20,21)16-4-2-3-8(6-16)5-13-11(17)9-10(12(18)19)15-7-14-9/h7-8H,2-6H2,1H3,(H,13,17)(H,14,15)(H,18,19)
• InChIKey: UXMDFIRBGLKLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• Synonyms: 5-[({[1-(methylsulfonyl)piperidin-3-yl]methyl}amino)carbonyl]-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.33653
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.5700161
• LogD (pH = 7.4): -4.9816074
• Log P: -2.2680533
• Molar Refractivity: 77.7921 cm^3
• Polarizability: 30.053852 Å^3
• Polar Surface Area: 132.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.18
• LOG S: -2.77
• Polar Surface Area: 132.46 Å^2
• Rotatable Bonds: 4