N-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 415339
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H22N2O3/c1-11(18)16-13-5-3-12(4-6-13)9-17-8-7-15(2,20)14(19)10-17/h3-6,14,19-20H,7-10H2,1-2H3,(H,16,18)/t14-,15-/m0/s1
• InChIKey: JNWZZXOTUICABP-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.425436
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5883415
• LogD (pH = 7.4): -0.8142571
• Log P: 0.06069453
• Molar Refractivity: 78.9233 cm^3
• Polarizability: 30.135654 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.22
• LOG S: -2.35
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3