1-[3-(pyridin-3-yl)azetidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 492030
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(C1)c1cnccc1
• Canonical SMILES: COc1cc(CC(=O)N2CC(C2)c2cccnc2)cc(c1OC)OC
• InChI: InChI=1S/C19H22N2O4/c1-23-16-7-13(8-17(24-2)19(16)25-3)9-18(22)21-11-15(12-21)14-5-4-6-20-10-14/h4-8,10,15H,9,11-12H2,1-3H3
• InChIKey: PGWSMTIKEKZNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyridin-3-yl)azetidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(pyridin-3-yl)azetidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: 3-{1-[(3,4,5-trimethoxyphenyl)acetyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9776571
• LogD (pH = 7.4): 1.0610757
• Log P: 1.0622797
• Molar Refractivity: 93.6217 cm^3
• Polarizability: 36.273018 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.91
• LOG S: -1.17
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6