3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 734821
• Molecular Formular: C17H27N3O5
• Molecular Mass: 353.41338
• Monoisotopic Mass: 353.19507098
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H27N3O5/c21-12-14-7-13(9-19-3-5-24-6-4-19)10-20(11-14)17(23)2-1-15-8-16(22)18-25-15/h8,13-14,21H,1-7,9-12H2,(H,18,22)/t13-,14+/m1/s1
• InChIKey: XRHAFULQBJJOMA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• Synonyms: 5-{3-[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9485884
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.135515
• LogD (pH = 7.4): -1.8690376
• Log P: -1.738516
• Molar Refractivity: 92.8964 cm^3
• Polarizability: 35.3842 Å^3
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.1
• LOG S: -2.15
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 6