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

• ChemBase ID: 422659
• Molecular Formular: C20H24FN3O
• Molecular Mass: 341.4224632
• Monoisotopic Mass: 341.19034062
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H24FN3O/c1-14-19(12-22-15(2)23-14)20(25)24-11-3-4-17(13-24)6-5-16-7-9-18(21)10-8-16/h7-10,12,17H,3-6,11,13H2,1-2H3
• InChIKey: LPXCUYAPOMMGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2,4-dimethylpyrimidine
• IUPAC Traditional name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2,4-dimethylpyrimidine
• Synonyms: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2,4-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3248534
• LogD (pH = 7.4): 3.3251035
• Log P: 3.3251069
• Molar Refractivity: 96.937 cm^3
• Polarizability: 36.24452 Å^3
• Polar Surface Area: 46.09 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: 2.69
• LOG S: -3.99
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4