(3R,4S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 681648
• Molecular Formular: C16H24FNO3
• Molecular Mass: 297.3650632
• Monoisotopic Mass: 297.17402185
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc(CN2CC[C@]([C@@H](C2)C)(C)O)c(cc1OC)F
• InChI: InChI=1S/C16H24FNO3/c1-11-9-18(6-5-16(11,2)19)10-12-7-14(20-3)15(21-4)8-13(12)17/h7-8,11,19H,5-6,9-10H2,1-4H3/t11-,16+/m1/s1
• InChIKey: OVWFFEVVAPOFFS-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-(2-fluoro-4,5-dimethoxybenzyl)-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2172786
• LogD (pH = 7.4): 1.4386086
• Log P: 1.8199618
• Molar Refractivity: 80.5224 cm^3
• Polarizability: 31.185534 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -1.95
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4