N-{1-[1-(2-hydroxybutyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 729149
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(O)CC)NC(=O)c1ccccc1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1)O
• InChI: InChI=1S/C19H26N4O2/c1-2-17(24)14-22-12-9-16(10-13-22)23-18(8-11-20-23)21-19(25)15-6-4-3-5-7-15/h3-8,11,16-17,24H,2,9-10,12-14H2,1H3,(H,21,25)
• InChIKey: VZUNCGXJPXUVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.075275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3675308
• LogD (pH = 7.4): 0.2015342
• Log P: 1.8580832
• Molar Refractivity: 110.4344 cm^3
• Polarizability: 37.65685 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.79
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6