2-(2H-1,3-benzodioxol-5-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 497788
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n1(cnnc1)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N4O3/c21-16(8-12-1-2-14-15(7-12)23-11-22-14)19-5-3-13(4-6-19)20-9-17-18-10-20/h1-2,7,9-10,13H,3-6,8,11H2
• InChIKey: RMMFCONCZGUKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylacetyl)-4-(4H-1,2,4-triazol-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1709878
• LogD (pH = 7.4): -0.17072934
• Log P: -0.17072605
• Molar Refractivity: 84.3368 cm^3
• Polarizability: 31.736582 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -2.1
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3