2,8-dimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]quinoline

• ChemBase ID: 706689
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)CC(C1)c1cnccc1
• Canonical SMILES: Cc1cc(C(=O)N2CC(C2)c2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H19N3O/c1-13-5-3-7-17-18(9-14(2)22-19(13)17)20(24)23-11-16(12-23)15-6-4-8-21-10-15/h3-10,16H,11-12H2,1-2H3
• InChIKey: KRYUOQFULVIBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,8-dimethyl-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]quinoline
• Synonyms: 2,8-dimethyl-4-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2690942
• LogD (pH = 7.4): 2.3563216
• Log P: 2.3575745
• Molar Refractivity: 93.7347 cm^3
• Polarizability: 36.824196 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -1.49
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2