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

• ChemBase ID: 372298
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O2/c1-17-14-18(6-7-22(17)31-2)16-28-12-9-21(10-13-28)29-23(8-11-26-29)27-24(30)19-4-3-5-20(25)15-19/h3-8,11,14-15,21H,9-10,12-13,16H2,1-2H3,(H,27,30)
• InChIKey: HEPOMBJWPYSWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9781687
• LogD (pH = 7.4): 2.7336814
• Log P: 3.832013
• Molar Refractivity: 131.5327 cm^3
• Polarizability: 45.044167 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -5.86
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5