N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 601885
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCC1)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c28-22(11-10-18-6-2-1-3-7-18)25-21-12-15-24-27(21)20-13-16-26(17-14-20)23(29)19-8-4-5-9-19/h1-3,6-8,12,15,20H,4-5,9-11,13-14,16-17H2,(H,25,28)
• InChIKey: GDKHKOFZTXZRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.779961
• LogD (pH = 7.4): 2.7800362
• Log P: 2.7800374
• Molar Refractivity: 125.6 cm^3
• Polarizability: 43.219547 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -6.91
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6