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

• ChemBase ID: 763112
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: C1(N(C(=O)CCCc2c[nH]nc2)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H25N5O3/c22-15(3-1-2-13-10-18-19-11-13)21-5-4-17-12-14(21)16(23)20-6-8-24-9-7-20/h10-11,14,17H,1-9,12H2,(H,18,19)
• InChIKey: FTMUOTQIJMYDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholine-4-carbonyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(morpholine-4-carbonyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 4-({1-[4-(1H-pyrazol-4-yl)butanoyl]-2-piperazinyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5519812
• LogD (pH = 7.4): -1.1459191
• Log P: -0.97935474
• Molar Refractivity: 89.146 cm^3
• Polarizability: 34.31114 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.63
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5