5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 652618
• Molecular Formular: C17H17FN2O2
• Molecular Mass: 300.3274832
• Monoisotopic Mass: 300.12740601
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H17FN2O2/c18-14-5-3-4-12(10-14)15-6-1-2-9-20(15)17(22)13-7-8-16(21)19-11-13/h3-5,7-8,10-11,15H,1-2,6,9H2,(H,19,21)
• InChIKey: OMBQSCLCUDKZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8696293
• LogD (pH = 7.4): 1.8693835
• Log P: 1.8696336
• Molar Refractivity: 82.3013 cm^3
• Polarizability: 30.735344 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.16
• LOG S: -2.38
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2