3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 521020
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C22H23FN4O2/c1-13-10-18(21(28)25-14(13)2)22(29)27-9-3-4-16(12-27)20-19(11-24-26-20)15-5-7-17(23)8-6-15/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: VSBZYQJNPHUBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-5,6-dimethylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9387851
• LogD (pH = 7.4): 1.9387561
• Log P: 1.9388531
• Molar Refractivity: 111.5176 cm^3
• Polarizability: 42.15064 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -4.01
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3