(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethyl-N-(propan-2-yl)piperidine-1-sulfonamide

• ChemBase ID: 783955
• Molecular Formular: C13H28N2O4S
• Molecular Mass: 308.43742
• Monoisotopic Mass: 308.17697839
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)N(C(C)C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)S(=O)(=O)N(C(C)C)C
• InChI: InChI=1S/C13H28N2O4S/c1-11(2)14(4)20(17,18)15-8-6-13(16,7-9-19-5)12(3)10-15/h11-12,16H,6-10H2,1-5H3/t12-,13-/m1/s1
• InChIKey: KLPAJYSVIBYPTA-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethyl-N-(propan-2-yl)piperidine-1-sulfonamide
• IUPAC Traditional name: (3R,4R)-4-hydroxy-N-isopropyl-4-(2-methoxyethyl)-N,3-dimethylpiperidine-1-sulfonamide
• Synonyms: (3R*,4R*)-4-hydroxy-N-isopropyl-4-(2-methoxyethyl)-N,3-dimethyl-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58908147
• LogD (pH = 7.4): -0.58908063
• Log P: -0.5890806
• Molar Refractivity: 79.535 cm^3
• Polarizability: 32.140503 Å^3
• Polar Surface Area: 70.08 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: -0.51
• LOG S: -2.32
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4