2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 708072
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H15N3O2/c22-17-8-16(20-15-6-2-1-5-14(15)17)18(23)21-10-13(11-21)12-4-3-7-19-9-12/h1-9,13H,10-11H2,(H,20,22)
• InChIKey: LKVQEPRAUGPBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 2-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.286461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4165554
• LogD (pH = 7.4): 1.4503987
• Log P: 1.5018559
• Molar Refractivity: 89.1905 cm^3
• Polarizability: 32.609123 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -1.53
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2