5-(3-fluorophenyl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-1,2,4-triazine

• ChemBase ID: 480734
• Molecular Formular: C23H24FN5
• Molecular Mass: 389.4685632
• Monoisotopic Mass: 389.20157401
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H24FN5/c24-20-7-3-6-19(14-20)22-16-25-27-23(26-22)29-12-10-28(11-13-29)21-9-8-17-4-1-2-5-18(17)15-21/h1-7,14,16,21H,8-13,15H2
• InChIKey: RDIAMWNNEQDMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(3-fluorophenyl)-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-1,2,4-triazine
• Synonyms: 5-(3-fluorophenyl)-3-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.673256
• LogD (pH = 7.4): 3.441378
• Log P: 4.4370513
• Molar Refractivity: 114.9393 cm^3
• Polarizability: 43.645542 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: 3.56
• LOG S: -5.0
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3