2-(3-methoxyphenyl)-1-(1H-1,2,4-triazole-5-carbonyl)piperidine

• ChemBase ID: 714537
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: N1(C(=O)c2ncn[nH]2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-21-12-6-4-5-11(9-12)13-7-2-3-8-19(13)15(20)14-16-10-17-18-14/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,16,17,18)
• InChIKey: ZEDHXIBEFJBVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-(1H-1,2,4-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-(2H-1,2,4-triazole-3-carbonyl)piperidine
• Synonyms: 2-(3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1564884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6591616
• LogD (pH = 7.4): 0.6305882
• Log P: 1.7433826
• Molar Refractivity: 80.1565 cm^3
• Polarizability: 29.709312 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.07
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3