1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 763030
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-17-14-24(22-21-17)18-5-7-23(8-6-18)13-16-3-4-19-20(12-16)26-10-9-25-19/h3-4,12,14-15,18H,5-11,13H2,1-2H3
• InChIKey: VKINTJSWFNHFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31548446
• LogD (pH = 7.4): 2.0857735
• Log P: 2.8481355
• Molar Refractivity: 112.7075 cm^3
• Polarizability: 39.213905 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -3.32
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5