1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase ID: 479668
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c(n[nH]c1C1CCN(C(=O)c2cc(cc(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC(CC1)c1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-28-18-12-17(13-19(14-18)29-2)22(27)26-10-8-16(9-11-26)21-23-20(24-25-21)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3,(H,23,24,25)
• InChIKey: DKEIXSGSCLHQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC Traditional name: 1-(3,5-dimethoxybenzoyl)-4-(5-phenyl-2H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.66099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2753294
• LogD (pH = 7.4): 3.2531223
• Log P: 3.2756355
• Molar Refractivity: 122.3657 cm^3
• Polarizability: 42.467083 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.54
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5