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

• ChemBase ID: 386853
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: N1(C(=O)c2cscc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cscc1
• InChI: InChI=1S/C17H17NO4S/c19-14-8-18(17(20)12-4-6-23-9-12)5-3-13(14)11-1-2-15-16(7-11)22-10-21-15/h1-2,4,6-7,9,13-14,19H,3,5,8,10H2/t13-,14+/m0/s1
• InChIKey: NSOMHECSSMJAKH-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.949153
• LogD (pH = 7.4): 1.949153
• Log P: 1.949153
• Molar Refractivity: 85.8726 cm^3
• Polarizability: 33.035995 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.97
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2