5-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 818923
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H21N5O3/c1-23-20(28)25(16-7-3-2-4-8-16)18(22-23)15-6-5-11-24(13-15)19(27)14-9-10-17(26)21-12-14/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,21,26)
• InChIKey: RMSQLKXSHIIMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0901371
• LogD (pH = 7.4): 1.0898913
• Log P: 1.0901413
• Molar Refractivity: 103.9809 cm^3
• Polarizability: 38.9478 Å^3
• Polar Surface Area: 85.32 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: -1.42
• LOG S: -2.06
• Polar Surface Area: 92.99 Å^2
• Rotatable Bonds: 3