N-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-methoxybenzamide

• ChemBase ID: 508613
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(F)cc1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O2/c1-30-21-8-4-18(5-9-21)23(29)26-22-10-13-25-28(22)20-11-14-27(15-12-20)16-17-2-6-19(24)7-3-17/h2-10,13,20H,11-12,14-16H2,1H3,(H,26,29)
• InChIKey: SHSZPLPDHQMYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-methoxybenzamide
• IUPAC Traditional name: N-(2-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-methoxybenzamide
• Synonyms: N-{1-[1-(4-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82927674
• LogD (pH = 7.4): 2.5958517
• Log P: 3.3185916
• Molar Refractivity: 126.4915 cm^3
• Polarizability: 43.280323 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: 3.25
• LOG S: -5.15
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5