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

• ChemBase ID: 685838
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H20N2O4/c25-19-12-24(22(26)16-9-15-3-1-2-4-18(15)23-11-16)8-7-17(19)14-5-6-20-21(10-14)28-13-27-20/h1-6,9-11,17,19,25H,7-8,12-13H2/t17-,19+/m0/s1
• InChIKey: ISHHZRXRBYYGSU-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4677305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.325019
• LogD (pH = 7.4): 2.3263488
• Log P: 2.3263657
• Molar Refractivity: 102.6881 cm^3
• Polarizability: 40.928764 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.78
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2