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

• ChemBase ID: 838493
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)onc1c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-16-11-23(20-21-19(22-27-20)13-4-2-1-3-5-13)9-8-15(16)14-6-7-17-18(10-14)26-12-25-17/h1-7,10,15-16,24H,8-9,11-12H2/t15-,16+/m0/s1
• InChIKey: JYXAEJYAZRUHQC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450966
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0081825
• LogD (pH = 7.4): 4.008184
• Log P: 4.008184
• Molar Refractivity: 109.8241 cm^3
• Polarizability: 37.94118 Å^3
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.53
• LOG S: -4.03
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 3