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

• ChemBase ID: 464659
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(oc(nn1)C1CCC1)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C18H21N3O4/c22-14-9-21(18-20-19-17(25-18)11-2-1-3-11)7-6-13(14)12-4-5-15-16(8-12)24-10-23-15/h4-5,8,11,13-14,22H,1-3,6-7,9-10H2/t13-,14+/m0/s1
• InChIKey: QVOGCDIHJCANDE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450976
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9918815
• LogD (pH = 7.4): 1.9918817
• Log P: 1.9918818
• Molar Refractivity: 91.1634 cm^3
• Polarizability: 34.283886 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: 1.28
• LOG S: -4.33
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 3