(3R,4S)-1-(3-fluoro-4-methoxybenzenesulfonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 577845
• Molecular Formular: C14H20FNO4S
• Molecular Mass: 317.3763032
• Monoisotopic Mass: 317.10970735
• SMILES: S(=O)(=O)(N1C[C@H]([C@](CC1)(O)C)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H20FNO4S/c1-10-9-16(7-6-14(10,2)17)21(18,19)11-4-5-13(20-3)12(15)8-11/h4-5,8,10,17H,6-7,9H2,1-3H3/t10-,14+/m1/s1
• InChIKey: RCQMAXZQQWDGBD-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0896192
• LogD (pH = 7.4): 1.0896192
• Log P: 1.0896192
• Molar Refractivity: 77.4678 cm^3
• Polarizability: 30.670395 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.07
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2