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

• ChemBase ID: 332943
• Molecular Formular: C18H22F3N5O
• Molecular Mass: 381.3953896
• Monoisotopic Mass: 381.17764501
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N5O/c19-18(20,21)15-5-1-3-13(9-15)6-8-23-17(27)16-12-26(25-24-16)11-14-4-2-7-22-10-14/h1,3,5,9,12,14,22H,2,4,6-8,10-11H2,(H,23,27)
• InChIKey: UGCLAHBRNMOCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7137058
• LogD (pH = 7.4): -0.24198925
• Log P: 2.3686736
• Molar Refractivity: 107.1384 cm^3
• Polarizability: 35.267216 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: 1.93
• LOG S: -3.63
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6