5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(1-phenylcyclohexyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 641148
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H31N3O3/c27-19-10-7-13-26(15-19)16-20-14-21(25-29-20)22(28)24-17-23(11-5-2-6-12-23)18-8-3-1-4-9-18/h1,3-4,8-9,14,19,27H,2,5-7,10-13,15-17H2,(H,24,28)
• InChIKey: QEETZUBLTUJKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(1-phenylcyclohexyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(1-phenylcyclohexyl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-hydroxy-1-piperidinyl)methyl]-N-[(1-phenylcyclohexyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.205322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5971578
• LogD (pH = 7.4): 2.928398
• Log P: 3.0609064
• Molar Refractivity: 113.2649 cm^3
• Polarizability: 43.374973 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: 3.63
• LOG S: -4.3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6