1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 839830
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(C2CN(Cc3c4OCOc4ccc3)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1cccc2c1OCO2)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)9-17-10-21-22-19(17)15-6-4-8-23(11-15)12-16-5-3-7-18-20(16)25-13-24-18/h3,5,7,10,14-15H,4,6,8-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: XUYKZHQFVFWLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81539845
• LogD (pH = 7.4): 2.5676792
• Log P: 3.6864312
• Molar Refractivity: 99.4881 cm^3
• Polarizability: 38.244564 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -3.86
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4