1-tert-butyl-4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 708796
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-23(2,3)27-15-18(13-20(27)28)22(29)26-11-9-17(10-12-26)21-19(14-24-25-21)16-7-5-4-6-8-16/h4-8,14,17-18H,9-13,15H2,1-3H3,(H,24,25)
• InChIKey: UUPNAIBQTNVSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.781667
• LogD (pH = 7.4): 1.7817329
• Log P: 1.7817339
• Molar Refractivity: 114.2254 cm^3
• Polarizability: 44.828182 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.45
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4