5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]quinoxaline

• ChemBase ID: 715279
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C(=O)c2c3nccnc3ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C18H22N4O/c1-13-5-2-3-10-22(13)14-11-21(12-14)18(23)15-6-4-7-16-17(15)20-9-8-19-16/h4,6-9,13-14H,2-3,5,10-12H2,1H3
• InChIKey: IPWSKEIWHSVLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]quinoxaline
• Synonyms: 5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6473628
• LogD (pH = 7.4): 1.1104093
• Log P: 1.7708986
• Molar Refractivity: 88.6033 cm^3
• Polarizability: 35.545406 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.09
• LOG S: -2.85
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2