N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 528225
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H24N6O3/c25-18(20-11-14-13-26-16-3-1-2-4-17(16)27-14)15-12-24(22-21-15)10-9-23-7-5-19-6-8-23/h1-4,12,14,19H,5-11,13H2,(H,20,25)
• InChIKey: ATZOUXNESVCGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.696731
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8089328
• LogD (pH = 7.4): -1.4864212
• Log P: 0.33773336
• Molar Refractivity: 110.4126 cm^3
• Polarizability: 38.187233 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.25
• LOG S: -3.01
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 6