1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase ID: 853324
• Molecular Formular: C22H30FN3O
• Molecular Mass: 371.4915032
• Monoisotopic Mass: 371.23729082
• SMILES: N1(C(=O)C2=CCCCC2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C22H30FN3O/c23-19-8-10-20(11-9-19)24-13-15-25(16-14-24)21-7-4-12-26(17-21)22(27)18-5-2-1-3-6-18/h5,8-11,21H,1-4,6-7,12-17H2
• InChIKey: ISCXCSOGVZOQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• Synonyms: 1-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6597568
• LogD (pH = 7.4): 3.3339996
• Log P: 3.7461045
• Molar Refractivity: 108.3327 cm^3
• Polarizability: 40.89088 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.79
• LOG S: -4.23
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3