4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 758110
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(n(cnn1)C)C(NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C
• Canonical SMILES: CC(c1nncn1C)NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H27N5O3/c1-14(19-24-22-13-25(19)2)23-20(27)15-5-7-17(8-6-15)29-18-9-11-26(12-10-18)21(28)16-3-4-16/h5-8,13-14,16,18H,3-4,9-12H2,1-2H3,(H,23,27)
• InChIKey: JTECIRYFMAZIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4344272
• LogD (pH = 7.4): 0.4345443
• Log P: 0.4345458
• Molar Refractivity: 110.119 cm^3
• Polarizability: 41.171783 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.81
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6