N-(1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 575882
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)NC(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-21-15-17(7-8-20(21)28)16-26-13-10-19(11-14-26)27-22(9-12-24-27)25-23(29)18-5-3-2-4-6-18/h2-9,12,15,19,28H,10-11,13-14,16H2,1H3,(H,25,29)
• InChIKey: DKCQUCJLDSFEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36300448
• LogD (pH = 7.4): 2.130103
• Log P: 2.7772412
• Molar Refractivity: 128.256 cm^3
• Polarizability: 44.227325 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.2
• LOG S: -4.72
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5