N-({1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 768126
• Molecular Formular: C18H22F3N5O
• Molecular Mass: 381.3953896
• Monoisotopic Mass: 381.17764501
• SMILES: c1(n(cnn1)C)CN1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1nncn1C
• InChI: InChI=1S/C18H22F3N5O/c1-25-12-23-24-16(25)11-26-7-3-4-13(10-26)9-22-17(27)14-5-2-6-15(8-14)18(19,20)21/h2,5-6,8,12-13H,3-4,7,9-11H2,1H3,(H,22,27)
• InChIKey: SCUBOTMZBWYHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-({1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08695761
• LogD (pH = 7.4): 1.3013164
• Log P: 1.3967682
• Molar Refractivity: 98.1844 cm^3
• Polarizability: 35.259083 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.74
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6