(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol

• ChemBase ID: 852514
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(onc(c1)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1onc(c1)C
• InChI: InChI=1S/C17H20N2O4/c1-11-6-13(23-18-11)8-19-5-4-14(15(20)9-19)12-2-3-16-17(7-12)22-10-21-16/h2-3,6-7,14-15,20H,4-5,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: LMNCLHNCZBPTES-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylisoxazol-5-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0100553
• LogD (pH = 7.4): 0.711087
• Log P: 1.2280321
• Molar Refractivity: 84.3487 cm^3
• Polarizability: 32.546734 Å^3
• Polar Surface Area: 67.96 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: 0.82
• LOG S: -1.2
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 3