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

• ChemBase ID: 737641
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC)O
• InChI: InChI=1S/C24H28N4O4/c1-31-19-7-8-21(29)17(15-19)16-27-13-10-18(11-14-27)28-23(9-12-25-28)26-24(30)20-5-3-4-6-22(20)32-2/h3-9,12,15,18,29H,10-11,13-14,16H2,1-2H3,(H,26,30)
• InChIKey: AXLCNWPKIAAAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.475083
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37286586
• LogD (pH = 7.4): 1.2844994
• Log P: 2.1809735
• Molar Refractivity: 134.7192 cm^3
• Polarizability: 46.75139 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 2
• Log P: 2.42
• LOG S: -4.59