1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 722885
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H21N5O/c21-14(5-1-3-12-9-18-19-10-12)20-8-2-4-13(11-20)15-16-6-7-17-15/h6-7,9-10,13H,1-5,8,11H2,(H,16,17)(H,18,19)
• InChIKey: WNPVTKGGDBFXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 3-(1H-imidazol-2-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.853011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11876425
• LogD (pH = 7.4): 0.8322008
• Log P: 0.8749293
• Molar Refractivity: 80.9083 cm^3
• Polarizability: 30.606813 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.4
• LOG S: -1.64
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5