4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine

• ChemBase ID: 700992
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1(c(ncn1)C1CCN(C(=O)C2OCCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-6-3-2-5-15(16)23-18(20-13-21-23)14-8-10-22(11-9-14)19(24)17-7-4-12-26-17/h2-3,5-6,13-14,17H,4,7-12H2,1H3
• InChIKey: JTIJGHDOXRIDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine
• IUPAC Traditional name: 4-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(oxolane-2-carbonyl)piperidine
• Synonyms: 4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.953098
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4950578
• LogD (pH = 7.4): 1.4950901
• Log P: 1.4950905
• Molar Refractivity: 98.2349 cm^3
• Polarizability: 37.911884 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -2.8
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4