1-[4-(2-methoxyethyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 370461
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H24N4O2/c1-20-10-9-17-5-7-18(8-6-17)14(19)4-2-3-13-11-15-16-12-13/h11-12H,2-10H2,1H3,(H,15,16)
• InChIKey: HCVVQDUZPNYZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyethyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(2-methoxyethyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 1-(2-methoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2098976
• LogD (pH = 7.4): 0.11485269
• Log P: 0.24486901
• Molar Refractivity: 78.9642 cm^3
• Polarizability: 30.10297 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -2.62
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7