3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 708224
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C19H22FN3O2/c1-13-10-17(24)18(14(2)21-13)19(25)23-8-6-22(7-9-23)12-15-4-3-5-16(20)11-15/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,24)
• InChIKey: CKULJWJRMDEIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2,6-dimethyl-1H-pyridin-4-one
• Synonyms: 3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-2,6-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.782873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2386278
• LogD (pH = 7.4): 1.6122062
• Log P: 1.6198443
• Molar Refractivity: 97.8236 cm^3
• Polarizability: 35.93643 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.77
• LOG S: -2.36
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3