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

• ChemBase ID: 455978
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCc1ccc(cc1)O)C)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(CCc1ccc(cc1)O)C
• InChI: InChI=1S/C26H32N4O3/c1-19(7-8-20-9-11-22(31)12-10-20)29-17-14-21(15-18-29)30-25(13-16-27-30)28-26(32)23-5-3-4-6-24(23)33-2/h3-6,9-13,16,19,21,31H,7-8,14-15,17-18H2,1-2H3,(H,28,32)
• InChIKey: BAXFEQFOHQLVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.354382
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66584265
• LogD (pH = 7.4): 2.02827
• Log P: 3.749092
• Molar Refractivity: 142.0308 cm^3
• Polarizability: 49.67806 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.2
• LOG S: -5.7
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7