(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,3-oxazole-5-carbonyl)piperidin-3-ol

• ChemBase ID: 490274
• Molecular Formular: C16H16N2O5
• Molecular Mass: 316.30864
• Monoisotopic Mass: 316.10592162
• SMILES: N1(C(=O)c2ocnc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cnco1
• InChI: InChI=1S/C16H16N2O5/c19-12-7-18(16(20)15-6-17-8-21-15)4-3-11(12)10-1-2-13-14(5-10)23-9-22-13/h1-2,5-6,8,11-12,19H,3-4,7,9H2/t11-,12+/m0/s1
• InChIKey: VRPIHMAUJKFURA-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,3-oxazole-5-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,3-oxazole-5-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.03060338
• LogD (pH = 7.4): 0.030603502
• Log P: 0.030603541
• Molar Refractivity: 79.3537 cm^3
• Polarizability: 30.417078 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.64
• LOG S: -2.27
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 2