(3R,4S)-1-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 748561
• Molecular Formular: C15H21F2NO2
• Molecular Mass: 285.3295464
• Monoisotopic Mass: 285.15403536
• SMILES: c1(c(cc(cc1F)OC)F)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C15H21F2NO2/c1-10-8-18(5-4-15(10,2)19)9-12-13(16)6-11(20-3)7-14(12)17/h6-7,10,19H,4-5,8-9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: DIMPAELGPZUPOF-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-(2,6-difluoro-4-methoxybenzyl)-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5595558
• LogD (pH = 7.4): 1.9588835
• Log P: 2.120335
• Molar Refractivity: 74.2756 cm^3
• Polarizability: 28.365377 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -2.07
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3