methyl (2R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-hydroxypiperidine-2-carboxylate

• ChemBase ID: 512310
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: c12c(CN3[C@@H](C(=O)OC)C[C@H](CC3)O)cccc1non2
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cccc2c1non2
• InChI: InChI=1S/C14H17N3O4/c1-20-14(19)12-7-10(18)5-6-17(12)8-9-3-2-4-11-13(9)16-21-15-11/h2-4,10,12,18H,5-8H2,1H3/t10-,12+/m0/s1
• InChIKey: ANAKHYTZIVIYMT-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-hydroxypiperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-hydroxypiperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-hydroxypiperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36172926
• LogD (pH = 7.4): 0.39185447
• Log P: 0.4185585
• Molar Refractivity: 75.0008 cm^3
• Polarizability: 29.910475 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.66
• LOG S: -0.88
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4