2-(4-fluoropiperidine-1-carbonyl)-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase ID: 379446
• Molecular Formular: C12H15FN2O3
• Molecular Mass: 254.2575032
• Monoisotopic Mass: 254.10667057
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCC(CC1)F
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)F
• InChI: InChI=1S/C12H15FN2O3/c1-18-11-7-14-9(6-10(11)16)12(17)15-4-2-8(13)3-5-15/h6-8H,2-5H2,1H3,(H,14,16)
• InChIKey: MSMPFGYTWMGBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoropiperidine-1-carbonyl)-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-(4-fluoropiperidine-1-carbonyl)-5-methoxy-1H-pyridin-4-one
• Synonyms: 2-[(4-fluoropiperidin-1-yl)carbonyl]-5-methoxypyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.248418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38313237
• LogD (pH = 7.4): -0.38887817
• Log P: -0.38305792
• Molar Refractivity: 65.2881 cm^3
• Polarizability: 23.823408 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.28
• LOG S: -1.27
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2