1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 793146
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(CC1)(c1ccc(cc1)F)O)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)18-22-10-13-24(18)15(3)19(25)23-11-8-20(26,9-12-23)16-4-6-17(21)7-5-16/h4-7,10,13-15,26H,8-9,11-12H2,1-3H3
• InChIKey: PHFLXACHCGWAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• Synonyms: 4-(4-fluorophenyl)-1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9666605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2905128
• LogD (pH = 7.4): 2.1085887
• Log P: 2.2411993
• Molar Refractivity: 98.1886 cm^3
• Polarizability: 37.681767 Å^3
• Polar Surface Area: 58.36 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: 2.07
• LOG S: -3.59
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4