[3-benzyl-1-(thiophene-2-sulfonyl)piperidin-3-yl]methanol

• ChemBase ID: 517323
• Molecular Formular: C17H21NO3S2
• Molecular Mass: 351.48354
• Monoisotopic Mass: 351.09628554
• SMILES: S(=O)(=O)(N1CC(Cc2ccccc2)(CO)CCC1)c1sccc1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C17H21NO3S2/c19-14-17(12-15-6-2-1-3-7-15)9-5-10-18(13-17)23(20,21)16-8-4-11-22-16/h1-4,6-8,11,19H,5,9-10,12-14H2
• InChIKey: FHGPQFXSESBQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-benzyl-1-(thiophene-2-sulfonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-benzyl-1-(thiophene-2-sulfonyl)piperidin-3-yl]methanol
• Synonyms: [3-benzyl-1-(2-thienylsulfonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.864008
• LogD (pH = 7.4): 2.864008
• Log P: 2.864008
• Molar Refractivity: 91.7574 cm^3
• Polarizability: 36.674606 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.49
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4