2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 462325
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: c1(C(=O)N2CC(C(=O)c3ncccc3)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H19FN4O2/c22-16-7-3-5-14(11-16)19-17(12-24-25-19)21(28)26-10-4-6-15(13-26)20(27)18-8-1-2-9-23-18/h1-3,5,7-9,11-12,15H,4,6,10,13H2,(H,24,25)
• InChIKey: PYSKUOSXZLHHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 2-{1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine-3-carbonyl}pyridine
• Synonyms: (1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinyl)(2-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5530405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9020095
• LogD (pH = 7.4): 2.9023242
• Log P: 2.9026349
• Molar Refractivity: 103.1139 cm^3
• Polarizability: 39.658485 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.43
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4