5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 590944
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C17H23N3O3S/c1-12(8-13-4-7-24-11-13)18-17(22)16-9-15(23-19-16)10-20-5-2-14(21)3-6-20/h4,7,9,11-12,14,21H,2-3,5-6,8,10H2,1H3,(H,18,22)
• InChIKey: KBNZIIVJJDEIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-methyl-2-(3-thienyl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19677188
• LogD (pH = 7.4): 1.075437
• Log P: 1.1875666
• Molar Refractivity: 94.1398 cm^3
• Polarizability: 35.44248 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: -0.55
• LOG S: -2.59
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6