2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase ID: 744389
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-26-19-12-22-17(11-18(19)24)20(25)23-10-2-3-15(13-23)5-4-14-6-8-16(21)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3,(H,22,24)
• InChIKey: RFAUAXCHNFOHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-1H-pyridin-4-one
• Synonyms: 2-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5-methoxy-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2482815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7886982
• LogD (pH = 7.4): 2.7829509
• Log P: 2.7887728
• Molar Refractivity: 99.3829 cm^3
• Polarizability: 36.88791 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -3.21
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5