N-(1-{1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase ID: 739841
• Molecular Formular: C25H29FN4O2
• Molecular Mass: 436.5217632
• Monoisotopic Mass: 436.22745441
• SMILES: c1(n(ncc1)C1CCN(C(Cc2c(F)cccc2)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(Cc1ccccc1F)C
• InChI: InChI=1S/C25H29FN4O2/c1-18(17-19-7-3-5-9-22(19)26)29-15-12-20(13-16-29)30-24(11-14-27-30)28-25(31)21-8-4-6-10-23(21)32-2/h3-11,14,18,20H,12-13,15-17H2,1-2H3,(H,28,31)
• InChIKey: XYPGNHZLJJRGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.63

JChem

• Molar Refractivity: 135.6653 cm^3
• Polarizability: 46.888897 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.291697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0560395
• LogD (pH = 7.4): 2.7828865
• Log P: 4.023828