5-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1,2-oxazol-3-ol

• ChemBase ID: 405346
• Molecular Formular: C15H25N3O5
• Molecular Mass: 327.3761
• Monoisotopic Mass: 327.17942092
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)cc(no1)O
• Canonical SMILES: CN(CCOC)C[C@@H]1CN(C[C@H](C1)CO)C(=O)c1cc(no1)O
• InChI: InChI=1S/C15H25N3O5/c1-17(3-4-22-2)7-11-5-12(10-19)9-18(8-11)15(21)13-6-14(20)16-23-13/h6,11-12,19H,3-5,7-10H2,1-2H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: QPRRAWXDDQSPII-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: -2.86
• LOG S: -0.46
• Polar Surface Area: 99.27 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 5.465599
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1174862
• LogD (pH = 7.4): -1.8456
• Log P: -1.8496484
• Molar Refractivity: 86.059 cm^3
• Polarizability: 32.246582 Å^3
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 7