4-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 839477
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: C1(C(=O)N2CC(C2)c2ccncc2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C19H20N2O2/c1-23-17-4-2-16(3-5-17)19(8-9-19)18(22)21-12-15(13-21)14-6-10-20-11-7-14/h2-7,10-11,15H,8-9,12-13H2,1H3
• InChIKey: AFISHXBGTWARLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 4-{1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]azetidin-3-yl}pyridine
• Synonyms: 4-(1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8985674
• LogD (pH = 7.4): 2.0111952
• Log P: 2.012897
• Molar Refractivity: 87.9686 cm^3
• Polarizability: 34.176537 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -1.57
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4