N-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase ID: 558513
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(NCC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CNS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S/c1-16(20)8-9-18(15(19)11-17-23(2,21)22)12-14(16)10-13-6-4-3-5-7-13/h3-7,14,17,20H,8-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: VWVIQABJSYZTHV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide
• Synonyms: N-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5368612
• LogD (pH = 7.4): -0.5378805
• Log P: -0.5368482
• Molar Refractivity: 88.1387 cm^3
• Polarizability: 35.190254 Å^3
• Polar Surface Area: 86.71 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: 0.8
• LOG S: -2.37
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4