1-[1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]ethan-1-one

• ChemBase ID: 416650
• Molecular Formular: C18H19F3N4O2
• Molecular Mass: 380.3642696
• Monoisotopic Mass: 380.14601053
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-12(26)14-5-3-7-24(10-14)17(27)16-11-25(23-22-16)9-13-4-2-6-15(8-13)18(19,20)21/h2,4,6,8,11,14H,3,5,7,9-10H2,1H3
• InChIKey: KVIPIBMITNYPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperidin-3-yl]ethanone
• Synonyms: 1-[1-({1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.25197
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.865038
• LogD (pH = 7.4): 2.865038
• Log P: 2.865038
• Molar Refractivity: 104.1835 cm^3
• Polarizability: 33.90124 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -4.34
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4