{4-[(dimethylamino)methyl]-1-[4-(2-fluorophenyl)benzoyl]piperidin-4-yl}methanol

• ChemBase ID: 565596
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: C(=O)(N1CCC(CN(C)C)(CC1)CO)c1ccc(c2c(F)cccc2)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1F)CN(C)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(2)15-22(16-26)11-13-25(14-12-22)21(27)18-9-7-17(8-10-18)19-5-3-4-6-20(19)23/h3-10,26H,11-16H2,1-2H3
• InChIKey: PALRXMYRUHPDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(dimethylamino)methyl]-1-[4-(2-fluorophenyl)benzoyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(dimethylamino)methyl]-1-[4-(2-fluorophenyl)benzoyl]piperidin-4-yl}methanol
• Synonyms: {4-[(dimethylamino)methyl]-1-[(2'-fluorobiphenyl-4-yl)carbonyl]piperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52459514
• LogD (pH = 7.4): 1.095193
• Log P: 2.645802
• Molar Refractivity: 106.7243 cm^3
• Polarizability: 41.75119 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.92
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5