2-(2-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 329813
• Molecular Formular: C16H18F3N5O
• Molecular Mass: 353.3422296
• Monoisotopic Mass: 353.14634488
• SMILES: c1(c(N2CCC(c3n(CC(=O)N)ccn3)CC2)nccc1)C(F)(F)F
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c17-16(18,19)12-2-1-5-21-15(12)23-7-3-11(4-8-23)14-22-6-9-24(14)10-13(20)25/h1-2,5-6,9,11H,3-4,7-8,10H2,(H2,20,25)
• InChIKey: XQROWKCEDVUBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[3-(trifluoromethyl)-2-pyridinyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.473212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28134447
• LogD (pH = 7.4): 1.3792533
• Log P: 1.5049369
• Molar Refractivity: 86.6121 cm^3
• Polarizability: 31.462086 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.95
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5