2-[4-(3-methoxypyrazin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 527463
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(N2CCN(CC(=O)N3CCCCC3)CC2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N5O2/c1-23-16-15(17-5-6-18-16)21-11-9-19(10-12-21)13-14(22)20-7-3-2-4-8-20/h5-6H,2-4,7-13H2,1H3
• InChIKey: VLZPIZWCLVXJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.064314
• LogD (pH = 7.4): 0.47902098
• Log P: 0.49306715
• Molar Refractivity: 89.1553 cm^3
• Polarizability: 33.75665 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -3.5
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4