3-fluoro-N-{1-[1-(2-methoxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 484902
• Molecular Formular: C20H25FN4O3
• Molecular Mass: 388.4359032
• Monoisotopic Mass: 388.1910689
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(OC)(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)(C)C
• InChI: InChI=1S/C20H25FN4O3/c1-20(2,28-3)19(27)24-11-8-16(9-12-24)25-17(7-10-22-25)23-18(26)14-5-4-6-15(21)13-14/h4-7,10,13,16H,8-9,11-12H2,1-3H3,(H,23,26)
• InChIKey: SVMNQCGTBLZJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{1-[1-(2-methoxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{2-[1-(2-methoxy-2-methylpropanoyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 3-fluoro-N-{1-[1-(2-methoxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8060223
• LogD (pH = 7.4): 1.806091
• Log P: 1.8060926
• Molar Refractivity: 115.3475 cm^3
• Polarizability: 39.057438 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.77
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5