1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 863558
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24N4O3/c24-19(3-1-2-16-11-20-21-12-16)23-8-6-22(7-9-23)13-15-4-5-17-18(10-15)26-14-25-17/h4-5,10-12H,1-3,6-9,13-14H2,(H,20,21)
• InChIKey: YWCDFDHLVAPCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79495776
• LogD (pH = 7.4): 1.6079206
• Log P: 1.6395512
• Molar Refractivity: 98.3002 cm^3
• Polarizability: 37.782738 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.29
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6