3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 409404
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2[nH]c(=O)[nH]n2)CCC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H18N6O2/c23-14(8-13-19-16(24)21-20-13)22-7-3-4-10(9-22)15-17-11-5-1-2-6-12(11)18-15/h1-2,5-6,10H,3-4,7-9H2,(H,17,18)(H2,19,20,21,24)
• InChIKey: PONIZWGGADPJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467261
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.60869956
• LogD (pH = 7.4): 0.7715585
• Log P: 0.8077121
• Molar Refractivity: 86.1187 cm^3
• Polarizability: 34.05337 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.05
• LOG S: -2.85
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 3