5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine

• ChemBase ID: 412130
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(C(=O)N2CCN(CC2)CCCOc2ccc(F)cc2)c(nc(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H25FN4O2/c1-15-19(14-22-16(2)23-15)20(26)25-11-9-24(10-12-25)8-3-13-27-18-6-4-17(21)5-7-18/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: IPRDINCYHYCNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine
• IUPAC Traditional name: 5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-2,4-dimethylpyrimidine
• Synonyms: 5-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}carbonyl)-2,4-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4007729
• LogD (pH = 7.4): 1.5668889
• Log P: 1.6503084
• Molar Refractivity: 102.4941 cm^3
• Polarizability: 38.548065 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -3.16
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6