4-(4-chlorophenyl)-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one

• ChemBase ID: 331561
• Molecular Formular: C18H19ClN2O
• Molecular Mass: 314.80926
• Monoisotopic Mass: 314.11859092
• SMILES: N1(CC(C1)c1ncccc1)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H19ClN2O/c19-16-9-7-14(8-10-16)4-3-6-18(22)21-12-15(13-21)17-5-1-2-11-20-17/h1-2,5,7-11,15H,3-4,6,12-13H2
• InChIKey: DWTOTAYMXRWRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-[3-(pyridin-2-yl)azetidin-1-yl]butan-1-one
• Synonyms: 2-{1-[4-(4-chlorophenyl)butanoyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3176887
• LogD (pH = 7.4): 3.350231
• Log P: 3.3506632
• Molar Refractivity: 87.7088 cm^3
• Polarizability: 34.251 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -2.74
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5