N-(1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase ID: 693889
• Molecular Formular: C24H27FN4O3
• Molecular Mass: 438.4945832
• Monoisotopic Mass: 438.20671896
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H27FN4O3/c1-31-21-6-4-3-5-19(21)24(30)27-23-9-12-26-29(23)18-10-13-28(14-11-18)16-17-7-8-20(25)22(15-17)32-2/h3-9,12,15,18H,10-11,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: TZQOYTDJDVVKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291689
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93199587
• LogD (pH = 7.4): 2.6507535
• Log P: 3.1609204
• Molar Refractivity: 132.9547 cm^3
• Polarizability: 45.81437 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -5.2
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5