3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase ID: 675623
• Molecular Formular: C18H20F3N3O
• Molecular Mass: 351.3661096
• Monoisotopic Mass: 351.15584694
• SMILES: c1(C(=O)C2CN(Cc3cc(C(F)(F)F)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-23-9-7-22-17(23)16(25)14-5-3-8-24(12-14)11-13-4-2-6-15(10-13)18(19,20)21/h2,4,6-7,9-10,14H,3,5,8,11-12H2,1H3
• InChIKey: KJIHJAQKLOXUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-(1-methylimidazole-2-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• Synonyms: (1-methyl-1H-imidazol-2-yl){1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.794359
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6032348
• LogD (pH = 7.4): 3.0664022
• Log P: 3.2584991
• Molar Refractivity: 89.9481 cm^3
• Polarizability: 33.284904 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -2.77
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5