1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1H-1,2,3-triazole-5-carbonyl)piperazine

• ChemBase ID: 349269
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c1(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N5O3/c21-15(12-8-16-18-17-12)20-5-3-19(4-6-20)9-11-1-2-13-14(7-11)23-10-22-13/h1-2,7-8H,3-6,9-10H2,(H,16,17,18)
• InChIKey: ICCDXXCAIURKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.660607
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41027972
• LogD (pH = 7.4): -0.84131306
• Log P: -0.25555238
• Molar Refractivity: 83.2813 cm^3
• Polarizability: 31.23197 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.24
• LOG S: -2.6
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 3