(4S)-1-(2-methoxybenzenesulfonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 834551
• Molecular Formular: C16H25NO5S
• Molecular Mass: 343.4384
• Monoisotopic Mass: 343.14534391
• SMILES: S(=O)(=O)(N1CC([C@](CC1)(O)COC)(C)C)c1c(OC)cccc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)S(=O)(=O)c1ccccc1OC
• InChI: InChI=1S/C16H25NO5S/c1-15(2)11-17(10-9-16(15,18)12-21-3)23(19,20)14-8-6-5-7-13(14)22-4/h5-8,18H,9-12H2,1-4H3/t16-/m1/s1
• InChIKey: LYTRRHRVFKMPLK-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(2-methoxybenzenesulfonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(2-methoxybenzenesulfonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S)-4-(methoxymethyl)-1-[(2-methoxyphenyl)sulfonyl]-3,3-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Polarizability: 35.323963 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.543519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0354854
• LogD (pH = 7.4): 1.035485
• Log P: 1.0354854
• Molar Refractivity: 87.8892 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.49