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

• ChemBase ID: 580634
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@@H](C2)CO)cc(no1)O
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C15H23N3O4/c19-10-12-5-11(7-17-3-1-2-4-17)8-18(9-12)15(21)13-6-14(20)16-22-13/h6,11-12,19H,1-5,7-10H2,(H,16,20)/t11-,12+/m1/s1
• InChIKey: DFTSOZMZWPLRSS-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.4450154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6554056
• LogD (pH = 7.4): -1.3908188
• Log P: -1.3958443
• Molar Refractivity: 82.5565 cm^3
• Polarizability: 30.796034 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.34
• LOG S: -1.62
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4