(3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 482660
• Molecular Formular: C17H28N2O4S
• Molecular Mass: 356.48022
• Monoisotopic Mass: 356.17697839
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)N(Cc1ccccc1)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H28N2O4S/c1-15-13-19(11-9-17(15,20)10-12-23-3)24(21,22)18(2)14-16-7-5-4-6-8-16/h4-8,15,20H,9-14H2,1-3H3/t15-,17-/m1/s1
• InChIKey: VZRMWLLIDKBNON-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: (3R,4R)-N-benzyl-4-hydroxy-4-(2-methoxyethyl)-N,3-dimethylpiperidine-1-sulfonamide
• Synonyms: (3R*,4R*)-N-benzyl-4-hydroxy-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): 0.3620088
• LogD (pH = 7.4): 0.3620095
• Log P: 0.36200956
• Molar Refractivity: 94.9802 cm^3
• Polarizability: 38.01756 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -2.13
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5