4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1-propylpiperidin-4-yl)piperidine

• ChemBase ID: 708807
• Molecular Formular: C21H30FN5
• Molecular Mass: 371.4948032
• Monoisotopic Mass: 371.24852421
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)n1nnc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H30FN5/c1-2-11-25-12-7-19(8-13-25)26-14-9-20(10-15-26)27-16-21(23-24-27)17-3-5-18(22)6-4-17/h3-6,16,19-20H,2,7-15H2,1H3
• InChIKey: MGNOBYREMSFFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1-propylpiperidin-4-yl)piperidine
• IUPAC Traditional name: 4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-1-(1-propylpiperidin-4-yl)piperidine
• Synonyms: 4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1'-propyl-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4399357
• LogD (pH = 7.4): 0.027611872
• Log P: 3.1289504
• Molar Refractivity: 118.4738 cm^3
• Polarizability: 42.320923 Å^3
• Polar Surface Area: 37.19 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: 2.83
• LOG S: -3.32
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7