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

• ChemBase ID: 382225
• Molecular Formular: C20H25F3N4O
• Molecular Mass: 394.4339096
• Monoisotopic Mass: 394.1980461
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c1-2-27-10-8-24-18(27)14-26-9-4-5-15(13-26)12-25-19(28)16-6-3-7-17(11-16)20(21,22)23/h3,6-8,10-11,15H,2,4-5,9,12-14H2,1H3,(H,25,28)
• InChIKey: KXBPXELNEZYXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0749507
• LogD (pH = 7.4): 2.487161
• Log P: 2.714028
• Molar Refractivity: 102.7168 cm^3
• Polarizability: 37.898422 Å^3
• Polar Surface Area: 50.16 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: 2.94
• LOG S: -4.97
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5