4-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 586952
• Molecular Formular: C18H24N2O3S2
• Molecular Mass: 380.52476
• Monoisotopic Mass: 380.12283464
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]([C@H](c3c(ccs3)C)CC2)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H24N2O3S2/c1-13-8-10-24-18(13)16-7-9-20(12-17(16)21)11-14-3-5-15(6-4-14)25(22,23)19-2/h3-6,8,10,16-17,19,21H,7,9,11-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NEFXIRWICUFCGT-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-N-methylbenzenesulfonamide
• Synonyms: 4-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]methyl}-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.176652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33729398
• LogD (pH = 7.4): 2.0183527
• Log P: 2.4448915
• Molar Refractivity: 101.7117 cm^3
• Polarizability: 39.844276 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -2.97
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4