3-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 332541
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc(ncc2)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-28-17-12-14(9-10-21-17)19(26)24-11-5-6-15(13-24)18-22-23-20(27)25(18)16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,23,27)
• InChIKey: NAIUCDSATQTKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(2-methoxyisonicotinoyl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2643957
• LogD (pH = 7.4): 2.2589102
• Log P: 2.264492
• Molar Refractivity: 102.9737 cm^3
• Polarizability: 38.903183 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.57
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4