N-(1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase ID: 381876
• Molecular Formular: C26H27FN4O3
• Molecular Mass: 462.5159832
• Monoisotopic Mass: 462.20671896
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CCC(=O)c2ccccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCCC1c1ccc(cc1)F)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H27FN4O3/c27-21-11-9-19(10-12-21)23-8-4-5-15-31(23)26(34)18-30-17-22(16-28-30)29-25(33)14-13-24(32)20-6-2-1-3-7-20/h1-3,6-7,9-12,16-17,23H,4-5,8,13-15,18H2,(H,29,33)
• InChIKey: DSLMCBQZQIZKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-(1-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• Synonyms: N-(1-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.113602
• LogD (pH = 7.4): 3.113603
• Log P: 3.113619
• Molar Refractivity: 138.8762 cm^3
• Polarizability: 47.98743 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -6.56
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8