4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-6-methyl-2-propylpyrimidine

• ChemBase ID: 459172
• Molecular Formular: C23H32FN5
• Molecular Mass: 397.5320832
• Monoisotopic Mass: 397.26417427
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H32FN5/c1-3-5-22-25-18(2)16-23(26-22)29-11-4-6-21(17-29)28-14-12-27(13-15-28)20-9-7-19(24)8-10-20/h7-10,16,21H,3-6,11-15,17H2,1-2H3
• InChIKey: JJVPLLYZXSBXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-6-methyl-2-propylpyrimidine
• IUPAC Traditional name: 4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-6-methyl-2-propylpyrimidine
• Synonyms: 4-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-6-methyl-2-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5994719
• LogD (pH = 7.4): 4.283385
• Log P: 5.060667
• Molar Refractivity: 117.9035 cm^3
• Polarizability: 43.912506 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.04
• LOG S: -4.54
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5