N-{1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase ID: 429241
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCCC2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C17H24N4O2/c1-13(22)19-16-7-10-18-21(16)15-8-11-20(12-9-15)17(23)14-5-3-2-4-6-14/h5,7,10,15H,2-4,6,8-9,11-12H2,1H3,(H,19,22)
• InChIKey: XOYPLCSIZYINHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC Traditional name: N-{2-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• Synonyms: N-{1-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9456203
• LogD (pH = 7.4): 0.9456964
• Log P: 0.9456976
• Molar Refractivity: 100.8781 cm^3
• Polarizability: 33.640858 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -5.01
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3