1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 583383
• Molecular Formular: C17H17ClN2O
• Molecular Mass: 300.78268
• Monoisotopic Mass: 300.10294085
• SMILES: N1(C(=O)Cc2ncccc2)CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)Cc1ccccn1
• InChI: InChI=1S/C17H17ClN2O/c18-16-7-2-1-6-15(16)13-8-10-20(12-13)17(21)11-14-5-3-4-9-19-14/h1-7,9,13H,8,10-12H2
• InChIKey: QBVVGHGBNNGGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-(pyridin-2-yl)ethanone
• Synonyms: 2-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.900965
• LogD (pH = 7.4): 2.927846
• Log P: 2.9282005
• Molar Refractivity: 83.3647 cm^3
• Polarizability: 32.412075 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.58
• LOG S: -2.3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3