3-phenoxy-N-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 325240
• Molecular Formular: C21H25F3N4O3
• Molecular Mass: 438.4434096
• Monoisotopic Mass: 438.18787534
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCC(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C21H25F3N4O3/c22-21(23,24)11-6-20(30)27-13-8-16(9-14-27)28-18(7-12-25-28)26-19(29)10-15-31-17-4-2-1-3-5-17/h1-5,7,12,16H,6,8-11,13-15H2,(H,26,29)
• InChIKey: KDKDVZHOLJLJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxy-N-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC Traditional name: 3-phenoxy-N-{2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• Synonyms: 3-phenoxy-N-{1-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0709155
• LogD (pH = 7.4): 2.070989
• Log P: 2.07099
• Molar Refractivity: 119.4727 cm^3
• Polarizability: 40.52069 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -6.21
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8