3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 665818
• Molecular Formular: C21H25FN2O3
• Molecular Mass: 372.4332032
• Monoisotopic Mass: 372.18492089
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C21H25FN2O3/c1-14(2)19-9-8-18(20(25)23(19)3)21(26)24-12-10-17(11-13-24)27-16-6-4-15(22)5-7-16/h4-9,14,17H,10-13H2,1-3H3
• InChIKey: YQMRSRFDYICYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-6-isopropyl-1-methylpyridin-2-one
• Synonyms: 3-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}-6-isopropyl-1-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3526711
• LogD (pH = 7.4): 2.3526716
• Log P: 2.3526716
• Molar Refractivity: 103.6472 cm^3
• Polarizability: 38.782238 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -4.19
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4