3-(azetidine-1-carbonyl)-2-methyl-4-phenylpyridine

• ChemBase ID: 653776
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: c1(C(=O)N2CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCC1
• InChI: InChI=1S/C16H16N2O/c1-12-15(16(19)18-10-5-11-18)14(8-9-17-12)13-6-3-2-4-7-13/h2-4,6-9H,5,10-11H2,1H3
• InChIKey: PWIHUBPOHXBBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-2-methyl-4-phenylpyridine
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-2-methyl-4-phenylpyridine
• Synonyms: 3-(azetidin-1-ylcarbonyl)-2-methyl-4-phenylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6147797
• LogD (pH = 7.4): 1.7190751
• Log P: 1.7205962
• Molar Refractivity: 75.397 cm^3
• Polarizability: 29.808226 Å^3
• Polar Surface Area: 33.2 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: 1.17
• LOG S: -2.04
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2