2-methyl-3-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoxaline

• ChemBase ID: 438758
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H25N5/c1-16-20(23-19-6-3-2-5-18(19)22-16)15-24-12-7-17(8-13-24)9-14-25-11-4-10-21-25/h2-6,10-11,17H,7-9,12-15H2,1H3
• InChIKey: JEQUMIWBZRSDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoxaline
• IUPAC Traditional name: 2-methyl-3-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoxaline
• Synonyms: 2-methyl-3-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09109504
• LogD (pH = 7.4): 1.8502603
• Log P: 2.5182755
• Molar Refractivity: 109.9828 cm^3
• Polarizability: 39.706696 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -2.52
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5