(3S,4S)-3-hydroxy-N,N-dimethyl-4-(naphthalen-2-yl)piperidine-1-sulfonamide

• ChemBase ID: 474954
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)N(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H22N2O3S/c1-18(2)23(21,22)19-10-9-16(17(20)12-19)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,20H,9-10,12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CSXWQIQECOIYQQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-N,N-dimethyl-4-(naphthalen-2-yl)piperidine-1-sulfonamide
• IUPAC Traditional name: (3S,4S)-3-hydroxy-N,N-dimethyl-4-(naphthalen-2-yl)piperidine-1-sulfonamide
• Synonyms: (3S*,4S*)-3-hydroxy-N,N-dimethyl-4-(2-naphthyl)piperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.428457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1671151
• LogD (pH = 7.4): 1.1671164
• Log P: 1.1671164
• Molar Refractivity: 90.9487 cm^3
• Polarizability: 37.443478 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -2.46
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1