3-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase ID: 626804
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2C(=O)NCCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCCC1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H23FN4O2/c21-15-4-1-3-14(11-15)17-12-23-24-18(17)13-6-9-25(10-7-13)20(27)16-5-2-8-22-19(16)26/h1,3-4,11-13,16H,2,5-10H2,(H,22,26)(H,23,24)
• InChIKey: LFEVLFDHADZNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.229051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4473299
• LogD (pH = 7.4): 1.4473941
• Log P: 1.4473957
• Molar Refractivity: 100.5463 cm^3
• Polarizability: 38.96362 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: 0.98
• LOG S: -2.74
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3