5-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-3-ol

• ChemBase ID: 580994
• Molecular Formular: C15H23N3O5
• Molecular Mass: 325.36022
• Monoisotopic Mass: 325.16377085
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)cc(no1)O
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C15H23N3O5/c19-10-12-5-11(7-17-1-3-22-4-2-17)8-18(9-12)15(21)13-6-14(20)16-23-13/h6,11-12,19H,1-5,7-10H2,(H,16,20)/t11-,12+/m1/s1
• InChIKey: NLLICXLUYFBPBY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-3-ol
• IUPAC Traditional name: 5-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-3-ol
• Synonyms: 5-{[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.436143
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1781685
• LogD (pH = 7.4): -2.2665048
• Log P: -2.029547
• Molar Refractivity: 84.09 cm^3
• Polarizability: 31.538702 Å^3
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.43
• LOG S: -0.81
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 4