(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 604552
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1cc(SC)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C17H26N2O3S/c1-13-12-19(9-7-17(13,21)8-10-22-2)16(20)18-14-5-4-6-15(11-14)23-3/h4-6,11,13,21H,7-10,12H2,1-3H3,(H,18,20)/t13-,17-/m1/s1
• InChIKey: JZJFNIDMHLBZGR-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: (3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-[3-(methylthio)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.687116
• LogD (pH = 7.4): 1.6871153
• Log P: 1.687116
• Molar Refractivity: 96.0892 cm^3
• Polarizability: 36.548824 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.47
• LOG S: -2.92
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5