N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 408215
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H23N3O3/c22-13-15-8-4-5-10-21(15)11-9-19-18(23)16-12-17(24-20-16)14-6-2-1-3-7-14/h1-3,6-7,12,15,22H,4-5,8-11,13H2,(H,19,23)
• InChIKey: AYCHIGUIJHGNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63082314
• LogD (pH = 7.4): 1.0894266
• Log P: 1.6038601
• Molar Refractivity: 92.2404 cm^3
• Polarizability: 36.25692 Å^3
• Polar Surface Area: 78.6 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: 1.19
• LOG S: -2.62
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6