N-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}methanesulfonamide

• ChemBase ID: 714815
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(c2[nH]ncc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCNS(=O)(=O)C
• InChI: InChI=1S/C12H20N4O3S/c1-20(18,19)14-7-5-12(17)16-8-2-3-10(9-16)11-4-6-13-15-11/h4,6,10,14H,2-3,5,7-9H2,1H3,(H,13,15)
• InChIKey: JTLIDBHYXNDSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}methanesulfonamide
• IUPAC Traditional name: N-{3-oxo-3-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propyl}methanesulfonamide
• Synonyms: N-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.216003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4973508
• LogD (pH = 7.4): -1.4972514
• Log P: -1.4971906
• Molar Refractivity: 75.6919 cm^3
• Polarizability: 29.592134 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.47
• LOG S: -2.3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4