4-(2H-1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 438327
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1(c(n[nH]c1=O)CN1CCCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccc2c(c1)OCO2)CN1CCCCC1
• InChI: InChI=1S/C15H18N4O3/c20-15-17-16-14(9-18-6-2-1-3-7-18)19(15)11-4-5-12-13(8-11)22-10-21-12/h4-5,8H,1-3,6-7,9-10H2,(H,17,20)
• InChIKey: YNUYBQLPXSDFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.087596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60030836
• LogD (pH = 7.4): 1.6210093
• Log P: 1.6868742
• Molar Refractivity: 79.1778 cm^3
• Polarizability: 30.689535 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.21
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 3