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

• ChemBase ID: 346421
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C19H25ClN4O2/c1-13(2)7-15-11-24(22-21-15)16-3-5-23(6-4-16)10-14-8-18-19(9-17(14)20)26-12-25-18/h8-9,11,13,16H,3-7,10,12H2,1-2H3
• InChIKey: HDGKRNIMLAQQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7352949
• LogD (pH = 7.4): 3.295071
• Log P: 3.5622811
• Molar Refractivity: 112.3218 cm^3
• Polarizability: 39.259747 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: 3.39
• LOG S: -3.84
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5