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

• ChemBase ID: 418660
• Molecular Formular: C17H17FN2O3
• Molecular Mass: 316.3268832
• Monoisotopic Mass: 316.12232063
• SMILES: N1(c2ncccc2F)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncccc1F
• InChI: InChI=1S/C17H17FN2O3/c18-13-2-1-6-19-17(13)20-7-5-12(14(21)9-20)11-3-4-15-16(8-11)23-10-22-15/h1-4,6,8,12,14,21H,5,7,9-10H2/t12-,14+/m0/s1
• InChIKey: QFLFWGLLEDENAK-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4820657
• LogD (pH = 7.4): 2.4980416
• Log P: 2.4982495
• Molar Refractivity: 82.6966 cm^3
• Polarizability: 31.36131 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.45454

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.39
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 2