3-fluoro-N-(1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 357263
• Molecular Formular: C25H27FN4O2
• Molecular Mass: 434.5058832
• Monoisotopic Mass: 434.21180434
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H27FN4O2/c1-18-5-7-19(8-6-18)9-10-24(31)29-15-12-22(13-16-29)30-23(11-14-27-30)28-25(32)20-3-2-4-21(26)17-20/h2-8,11,14,17,22H,9-10,12-13,15-16H2,1H3,(H,28,32)
• InChIKey: BCBHSMHIEQORJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 3-fluoro-N-(2-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 3-fluoro-N-(1-{1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -7.04
• Polar Surface Area: 67.23 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.07117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7709434
• LogD (pH = 7.4): 3.7710123
• Log P: 3.771014
• Molar Refractivity: 134.051 cm^3
• Polarizability: 45.97779 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6