(3R,4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 747462
• Molecular Formular: C15H21F2NO2
• Molecular Mass: 285.3295464
• Monoisotopic Mass: 285.15403536
• SMILES: c1(c(cc(cc1F)CN1C[C@H]([C@](CC1)(O)C)C)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C15H21F2NO2/c1-10-8-18(5-4-15(10,2)19)9-11-6-12(16)14(20-3)13(17)7-11/h6-7,10,19H,4-5,8-9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: FASYXLZSFQJDHL-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-(3,5-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): 0.22116433
• LogD (pH = 7.4): 1.8171126
• Log P: 2.120335
• Molar Refractivity: 74.2756 cm^3
• Polarizability: 28.366278 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: 1.9
• LOG S: -1.9
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3