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

• ChemBase ID: 865141
• Molecular Formular: C17H19NO3S
• Molecular Mass: 317.40266
• Monoisotopic Mass: 317.10856447
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1sccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C17H19NO3S/c19-15-10-18(9-13-2-1-7-22-13)6-5-14(15)12-3-4-16-17(8-12)21-11-20-16/h1-4,7-8,14-15,19H,5-6,9-11H2/t14-,15+/m0/s1
• InChIKey: OAFLZZRGHQWEHA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28000268
• LogD (pH = 7.4): 1.4335588
• Log P: 2.7249968
• Molar Refractivity: 85.3276 cm^3
• Polarizability: 33.431458 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -2.36
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3