(3R,4S)-1-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 436375
• Molecular Formular: C18H27FN2O
• Molecular Mass: 306.4181832
• Monoisotopic Mass: 306.21074171
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H27FN2O/c1-14-13-21(12-9-18(14,2)22)15-7-10-20(11-8-15)17-6-4-3-5-16(17)19/h3-6,14-15,22H,7-13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: YMMSEVVVVGCODG-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[1-(2-fluorophenyl)piperidin-4-yl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1'-(2-fluorophenyl)-3,4-dimethyl-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0877522
• LogD (pH = 7.4): 0.083973505
• Log P: 2.3287575
• Molar Refractivity: 88.933 cm^3
• Polarizability: 33.90617 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -2.91
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2