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

• ChemBase ID: 574360
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(c(nc(n1)CC(C)C)C1CCN(C(=O)C)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1nn(c(n1)C1CCN(CC1)C(=O)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)10-19-21-20(15-6-8-23(9-7-15)14(3)25)24(22-19)16-4-5-17-18(11-16)27-12-26-17/h4-5,11,13,15H,6-10,12H2,1-3H3
• InChIKey: BKHJSUBFZXNIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8462121
• LogD (pH = 7.4): 2.8462358
• Log P: 2.8462362
• Molar Refractivity: 102.1998 cm^3
• Polarizability: 39.648693 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.05
• LOG S: -3.65
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4