ethyl 4-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase ID: 507969
• Molecular Formular: C23H35FN4O2
• Molecular Mass: 418.5480032
• Monoisotopic Mass: 418.2744046
• SMILES: N1(C(=O)OCC)CCC(N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H35FN4O2/c1-2-30-23(29)27-12-9-19(10-13-27)28-11-5-6-20(18-28)25-14-16-26(17-15-25)22-8-4-3-7-21(22)24/h3-4,7-8,19-20H,2,5-6,9-18H2,1H3
• InChIKey: GMITWXVQCDFGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• Synonyms: ethyl 3-[4-(2-fluorophenyl)-1-piperazinyl]-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6521696
• LogD (pH = 7.4): 0.7501615
• Log P: 2.7851198
• Molar Refractivity: 118.0779 cm^3
• Polarizability: 45.205753 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -4.38
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3