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

• ChemBase ID: 689860
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(C1=CCCC1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-16-6-2-5-9-19(16)21(27)24-20-10-13-23-26(20)18-11-14-25(15-12-18)22(28)17-7-3-4-8-17/h2,5-7,9-10,13,18H,3-4,8,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: PXRHQBVPERFIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{2-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• Synonyms: N-{1-[1-(1-cyclopenten-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): 2.8686528
• LogD (pH = 7.4): 2.8687239
• Log P: 2.8687248
• Molar Refractivity: 121.9888 cm^3
• Polarizability: 41.278316 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: 2.28
• LOG S: -6.25
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4