[(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-yl]methanol

• ChemBase ID: 380359
• Molecular Formular: C18H24F4N2O3
• Molecular Mass: 392.3883728
• Monoisotopic Mass: 392.17230552
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C18H24F4N2O3/c1-23(2)8-12-7-13(11-25)10-24(9-12)16(26)14-5-3-4-6-15(14)27-18(21,22)17(19)20/h3-6,12-13,17,25H,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: BYYQZLZPTCVHTG-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-yl]methanol
• Synonyms: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4572548
• LogD (pH = 7.4): -0.16902842
• Log P: 1.9268559
• Molar Refractivity: 92.9903 cm^3
• Polarizability: 34.652058 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -3.83
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7