N-{3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-4-methylbenzamide

• ChemBase ID: 557517
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H24N2O4/c1-12-3-5-13(6-4-12)16(22)18-9-7-15(21)19-10-8-17(2,23)14(20)11-19/h3-6,14,20,23H,7-11H2,1-2H3,(H,18,22)/t14-,17+/m0/s1
• InChIKey: RZECXKMEHBPMCD-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC Traditional name: N-{3-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• Synonyms: N-{3-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-4-methylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.459227
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17526959
• LogD (pH = 7.4): -0.17526968
• Log P: -0.17526929
• Molar Refractivity: 86.9335 cm^3
• Polarizability: 33.25379 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.45
• LOG S: -1.92
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4