methyl (2R,4S)-4-hydroxy-1-(naphthalene-2-sulfonyl)piperidine-2-carboxylate

• ChemBase ID: 700055
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)OC)C[C@H](CC1)O)c1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H19NO5S/c1-23-17(20)16-11-14(19)8-9-18(16)24(21,22)15-7-6-12-4-2-3-5-13(12)10-15/h2-7,10,14,16,19H,8-9,11H2,1H3/t14-,16+/m0/s1
• InChIKey: WYEUHJTYJCCBPM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-4-hydroxy-1-(naphthalene-2-sulfonyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-4-hydroxy-1-(naphthalene-2-sulfonyl)piperidine-2-carboxylate
• Synonyms: methyl (2R*,4S*)-4-hydroxy-1-(2-naphthylsulfonyl)piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.142982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1699988
• LogD (pH = 7.4): 1.1699988
• Log P: 1.1699988
• Molar Refractivity: 88.7828 cm^3
• Polarizability: 36.660183 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.12
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3