3-(1-methylpiperidin-3-yl)-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 660845
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(c(n[nH]c1=O)C1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)c1n[nH]c(=O)n1CCc1ccccc1
• InChI: InChI=1S/C16H22N4O/c1-19-10-5-8-14(12-19)15-17-18-16(21)20(15)11-9-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,18,21)
• InChIKey: XJYLUROHRDARMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-3-yl)-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-methylpiperidin-3-yl)-4-(2-phenylethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1-methylpiperidin-3-yl)-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.187001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22508267
• LogD (pH = 7.4): 1.9003876
• Log P: 2.3194852
• Molar Refractivity: 83.0022 cm^3
• Polarizability: 31.882555 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.38
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4