N-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 581967
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(c2ncc[nH]2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCNS(=O)(=O)C
• InChI: InChI=1S/C12H20N4O3S/c1-20(18,19)15-5-4-11(17)16-8-2-3-10(9-16)12-13-6-7-14-12/h6-7,10,15H,2-5,8-9H2,1H3,(H,13,14)
• InChIKey: OYFBPQPDYNZDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2819855
• LogD (pH = 7.4): -1.5687486
• Log P: -1.5259635
• Molar Refractivity: 74.4009 cm^3
• Polarizability: 29.598625 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.208421

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.18
• LOG S: -1.69
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4