N-(5-acetyl-2-ethoxyphenyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 607200
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2cc(C(=O)C)ccc2OCC)CC1
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CCC(CC1)c1[nH]nc(n1)C)C(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-4-27-17-6-5-15(12(2)25)11-16(17)21-19(26)24-9-7-14(8-10-24)18-20-13(3)22-23-18/h5-6,11,14H,4,7-10H2,1-3H3,(H,21,26)(H,20,22,23)
• InChIKey: RUADLGKPDACRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetyl-2-ethoxyphenyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-acetyl-2-ethoxyphenyl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.135704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7313161
• LogD (pH = 7.4): 1.7238379
• Log P: 1.731524
• Molar Refractivity: 104.7285 cm^3
• Polarizability: 38.395145 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.98
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 5