3-(4-cyclopentylpiperazin-1-yl)-5-(3-fluorophenyl)-1,2,4-triazine

• ChemBase ID: 473395
• Molecular Formular: C18H22FN5
• Molecular Mass: 327.3991832
• Monoisotopic Mass: 327.18592395
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H22FN5/c19-15-5-3-4-14(12-15)17-13-20-22-18(21-17)24-10-8-23(9-11-24)16-6-1-2-7-16/h3-5,12-13,16H,1-2,6-11H2
• InChIKey: SSBXAVAOOWRUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclopentylpiperazin-1-yl)-5-(3-fluorophenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-(4-cyclopentylpiperazin-1-yl)-5-(3-fluorophenyl)-1,2,4-triazine
• Synonyms: 3-(4-cyclopentyl-1-piperazinyl)-5-(3-fluorophenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4971333
• LogD (pH = 7.4): 2.267576
• Log P: 3.2343946
• Molar Refractivity: 94.4041 cm^3
• Polarizability: 36.041058 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.5
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3