3-(methanesulfonylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 391100
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C17H22N4O3S/c1-25(23,24)12-13-4-3-9-21(11-13)17(22)19-15-6-2-5-14(10-15)16-7-8-18-20-16/h2,5-8,10,13H,3-4,9,11-12H2,1H3,(H,18,20)(H,19,22)
• InChIKey: NETBDDAUVFMKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(methanesulfonylmethyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-[(methylsulfonyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.915074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38602778
• LogD (pH = 7.4): 0.38616997
• Log P: 0.38618487
• Molar Refractivity: 98.7244 cm^3
• Polarizability: 38.589275 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: 0.31
• LOG S: -3.42
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4