4-[(3-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 523369
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(c(n[nH]c1=O)C1CN(CCC1)C)Cc1cc(ccc1)C
• Canonical SMILES: CN1CCCC(C1)c1n[nH]c(=O)n1Cc1cccc(c1)C
• InChI: InChI=1S/C16H22N4O/c1-12-5-3-6-13(9-12)10-20-15(17-18-16(20)21)14-7-4-8-19(2)11-14/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H,18,21)
• InChIKey: AAGKDWWBRNPFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)methyl]-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-[(3-methylphenyl)methyl]-5-(1-methylpiperidin-3-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(3-methylbenzyl)-5-(1-methylpiperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.498809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4317127
• LogD (pH = 7.4): 2.1142218
• Log P: 2.5442455
• Molar Refractivity: 83.2884 cm^3
• Polarizability: 31.803005 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.52
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3