1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 688323
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(C(=O)N2CCN(CC(Cc3cc4c(OCO4)cc3)C)CC2)nc[nH]n1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H23N5O3/c1-13(8-14-2-3-15-16(9-14)26-12-25-15)10-22-4-6-23(7-5-22)18(24)17-19-11-20-21-17/h2-3,9,11,13H,4-8,10,12H2,1H3,(H,19,20,21)
• InChIKey: SYGQJEXKGJBFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.279608
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.071075164
• LogD (pH = 7.4): 1.5560018
• Log P: 1.5916297
• Molar Refractivity: 97.7094 cm^3
• Polarizability: 36.655712 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -2.69
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 5