N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 323539
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1cccnc1N1CCCC(C1)O)C
• InChI: InChI=1S/C19H26N4O3/c1-13(2)9-15-10-17(26-22-15)19(25)21-11-14-5-3-7-20-18(14)23-8-4-6-16(24)12-23/h3,5,7,10,13,16,24H,4,6,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: INABSAMCTDJMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-isobutylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4042845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2005824
• LogD (pH = 7.4): 1.8573108
• Log P: 1.880367
• Molar Refractivity: 100.4219 cm^3
• Polarizability: 37.247295 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -2.31
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6