2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 759317
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(N2CCN(CC(=O)N3CCCCC3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H27N5O/c1-14-12-18-15(2)17(19-14)22-10-8-20(9-11-22)13-16(23)21-6-4-3-5-7-21/h12H,3-11,13H2,1-2H3
• InChIKey: SJJPVCMMZFFSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• Synonyms: 2,5-dimethyl-3-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4202153
• LogD (pH = 7.4): 0.29513642
• Log P: 0.31902122
• Molar Refractivity: 91.5616 cm^3
• Polarizability: 34.74365 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.31
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3