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

• ChemBase ID: 792124
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cocc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cocc1
• InChI: InChI=1S/C17H19NO4/c19-15-9-18(8-12-4-6-20-10-12)5-3-14(15)13-1-2-16-17(7-13)22-11-21-16/h1-2,4,6-7,10,14-15,19H,3,5,8-9,11H2/t14-,15+/m0/s1
• InChIKey: JNJLJYLDMQYFJL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6123887
• LogD (pH = 7.4): 1.159872
• Log P: 1.9523609
• Molar Refractivity: 80.9511 cm^3
• Polarizability: 31.646622 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -1.81
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 3