N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase ID: 690647
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC=CCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCC=CC1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H28N4O2/c1-17-7-5-6-10-20(17)22(28)25-21-11-14-24-27(21)19-12-15-26(16-13-19)23(29)18-8-3-2-4-9-18/h2-3,5-7,10-11,14,18-19H,4,8-9,12-13,15-16H2,1H3,(H,25,28)
• InChIKey: ZZXKBTYAJZPUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1009126
• LogD (pH = 7.4): 3.1009831
• Log P: 3.100984
• Molar Refractivity: 126.8305 cm^3
• Polarizability: 43.11913 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -5.81
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4