1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 569932
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(Cc2cc3c(cc2C)OCO3)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1cc2OCOc2cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)8-17-12-24(22-21-17)18-4-6-23(7-5-18)11-16-10-20-19(9-15(16)3)25-13-26-20/h9-10,12,14,18H,4-8,11,13H2,1-3H3
• InChIKey: KUVRPAYDZQSJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.7515482
• LogD (pH = 7.4): 2.5231633
• Log P: 3.471658
• Molar Refractivity: 112.5582 cm^3
• Polarizability: 39.134445 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.06
• LOG S: -3.4
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5