2-cyclopentyl-2-phenyl-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 713236
• Molecular Formular: C21H24N2O
• Molecular Mass: 320.42806
• Monoisotopic Mass: 320.1888634
• SMILES: N1(C(=O)C(c2ccccc2)C2CCCC2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C21H24N2O/c24-21(23-14-19(15-23)16-10-12-22-13-11-16)20(18-8-4-5-9-18)17-6-2-1-3-7-17/h1-3,6-7,10-13,18-20H,4-5,8-9,14-15H2
• InChIKey: MAWBPQNPPRPOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1209493
• LogD (pH = 7.4): 3.2335773
• Log P: 3.235279
• Molar Refractivity: 95.356 cm^3
• Polarizability: 37.20321 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -3.07
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4