7-chloro-4-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]quinoline

• ChemBase ID: 822899
• Molecular Formular: C18H16ClN3
• Molecular Mass: 309.79274
• Monoisotopic Mass: 309.10327521
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)Cl)CC(C1)c1ccncc1
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H16ClN3/c1-12-8-18(21-17-9-15(19)2-3-16(12)17)22-10-14(11-22)13-4-6-20-7-5-13/h2-9,14H,10-11H2,1H3
• InChIKey: OTZLDQCEPQTDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]quinoline
• IUPAC Traditional name: 7-chloro-4-methyl-2-[3-(pyridin-4-yl)azetidin-1-yl]quinoline
• Synonyms: 7-chloro-4-methyl-2-[3-(4-pyridinyl)-1-azetidinyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6289186
• LogD (pH = 7.4): 4.222632
• Log P: 4.234758
• Molar Refractivity: 89.8183 cm^3
• Polarizability: 35.130337 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.41
• LOG S: -2.22
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2