1-[(1-methylpiperidin-2-yl)methyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 707011
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: n1(c(=O)cnc2c1cccc2)CC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C15H19N3O/c1-17-9-5-4-6-12(17)11-18-14-8-3-2-7-13(14)16-10-15(18)19/h2-3,7-8,10,12H,4-6,9,11H2,1H3
• InChIKey: SIDUAHDJXPNJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methylpiperidin-2-yl)methyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-[(1-methylpiperidin-2-yl)methyl]quinoxalin-2-one
• Synonyms: 1-[(1-methylpiperidin-2-yl)methyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36792716
• LogD (pH = 7.4): 1.3904402
• Log P: 2.0544167
• Molar Refractivity: 77.4121 cm^3
• Polarizability: 28.87294 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -2.61