2-methanesulfonyl-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 825158
• Molecular Formular: C14H23N3O3S
• Molecular Mass: 313.41572
• Monoisotopic Mass: 313.14601261
• SMILES: S(=O)(=O)(CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CS(=O)(=O)C
• InChI: InChI=1S/C14H23N3O3S/c1-10(2)12-8-13(16-15-12)11-4-6-17(7-5-11)14(18)9-21(3,19)20/h8,10-11H,4-7,9H2,1-3H3,(H,15,16)
• InChIKey: KGUKCQLOYJPSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-methanesulfonylethanone
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[(methylsulfonyl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.551376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.065123044
• LogD (pH = 7.4): 0.036718104
• Log P: 0.066301614
• Molar Refractivity: 82.2046 cm^3
• Polarizability: 32.016785 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -3.19