N-{[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase ID: 314315
• Molecular Formular: C18H21F3N4O
• Molecular Mass: 366.3807496
• Monoisotopic Mass: 366.16674597
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3ncc[nH]3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)15-5-1-4-14(9-15)17(26)24-10-13-3-2-8-25(11-13)12-16-22-6-7-23-16/h1,4-7,9,13H,2-3,8,10-12H2,(H,22,23)(H,24,26)
• InChIKey: HIDXKQZFELGIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• Synonyms: N-{[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6922327
• LogD (pH = 7.4): 1.9655892
• Log P: 2.1335437
• Molar Refractivity: 93.0715 cm^3
• Polarizability: 34.329857 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -4.33
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5