2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 545524
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: c1([C@H]2[C@@H](CN(C(=O)COc3cc4c(OCO4)cc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21NO5S/c1-12-5-7-26-19(12)14-4-6-20(9-15(14)21)18(22)10-23-13-2-3-16-17(8-13)25-11-24-16/h2-3,5,7-8,14-15,21H,4,6,9-11H2,1H3/t14-,15-/m1/s1
• InChIKey: JWYACNDLMQAMKP-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.257743
• LogD (pH = 7.4): 2.257743
• Log P: 2.257743
• Molar Refractivity: 96.0447 cm^3
• Polarizability: 37.530235 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.14
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4