1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase ID: 585444
• Molecular Formular: C19H24FN3O
• Molecular Mass: 329.4117632
• Monoisotopic Mass: 329.19034062
• SMILES: n1c(N(C)C)ccc(CN2CCC(CC2)(c2ccc(cc2)F)O)c1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H24FN3O/c1-22(2)18-8-3-15(13-21-18)14-23-11-9-19(24,10-12-23)16-4-6-17(20)7-5-16/h3-8,13,24H,9-12,14H2,1-2H3
• InChIKey: DTIYDTBUFIZOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-fluorophenyl)piperidin-4-ol
• Synonyms: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-fluorophenyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.015100021
• LogD (pH = 7.4): 1.772207
• Log P: 2.5084748
• Molar Refractivity: 95.6288 cm^3
• Polarizability: 35.952934 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -1.86
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4