1-[2-(piperidin-2-yl)ethyl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 483227
• Molecular Formular: C18H22F3N5O
• Molecular Mass: 381.3953896
• Monoisotopic Mass: 381.17764501
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N5O/c19-18(20,21)14-6-4-13(5-7-14)11-23-17(27)16-12-26(25-24-16)10-8-15-3-1-2-9-22-15/h4-7,12,15,22H,1-3,8-11H2,(H,23,27)
• InChIKey: ZKQYRKTZCRBPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-2-yl)ethyl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(piperidin-2-yl)ethyl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-piperidin-2-ylethyl)-N-[4-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54459345
• LogD (pH = 7.4): -0.12784438
• Log P: 2.5195384
• Molar Refractivity: 106.9098 cm^3
• Polarizability: 35.26533 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.59
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7