(3S,4R)-3-benzyl-N-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-methylpiperidin-4-amine

• ChemBase ID: 747932
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(oc(nn1)CC)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CCc1nnc(o1)N[C@@H]1CCN(C[C@@H]1Cc1ccccc1)C
• InChI: InChI=1S/C17H24N4O/c1-3-16-19-20-17(22-16)18-15-9-10-21(2)12-14(15)11-13-7-5-4-6-8-13/h4-8,14-15H,3,9-12H2,1-2H3,(H,18,20)/t14-,15+/m0/s1
• InChIKey: UWYVUKVYEUXYQK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-N-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-methylpiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-benzyl-N-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-methylpiperidin-4-amine
• Synonyms: (3S*,4R*)-3-benzyl-N-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-methylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.25848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9256901
• LogD (pH = 7.4): 0.80785006
• Log P: 2.0198166
• Molar Refractivity: 90.2818 cm^3
• Polarizability: 33.38371 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -2.81
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5