1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-methylpiperidine

• ChemBase ID: 574562
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H22N4O3/c1-13-6-8-21(9-7-13)18(23)15-11-22(20-19-15)10-14-12-24-16-4-2-3-5-17(16)25-14/h2-5,11,13-14H,6-10,12H2,1H3
• InChIKey: OFIKOMMUSHHYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-methylpiperidine
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-methylpiperidine
• Synonyms: 1-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2160783
• LogD (pH = 7.4): 2.2160785
• Log P: 2.2160785
• Molar Refractivity: 103.2254 cm^3
• Polarizability: 35.128117 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: 6
• H Donor: 0
• Log P: 1.88
• LOG S: -3.93
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3