(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol

• ChemBase ID: 668764
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(nc(on1)CCC)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCCc1onc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21N3O4/c1-2-3-16-18-17(19-24-16)20-7-6-12(13(21)9-20)11-4-5-14-15(8-11)23-10-22-14/h4-5,8,12-13,21H,2-3,6-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: UJIUKRZGXJBVSH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451819
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6037424
• LogD (pH = 7.4): 2.6037436
• Log P: 2.6037436
• Molar Refractivity: 88.5543 cm^3
• Polarizability: 33.16281 Å^3
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -2.82
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 4