1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 688414
• Molecular Formular: C20H21FN4S
• Molecular Mass: 368.4709432
• Monoisotopic Mass: 368.14709591
• SMILES: n1c(csc1CN1CCN(Cc2cnccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H21FN4S/c21-18-5-3-17(4-6-18)19-15-26-20(23-19)14-25-10-8-24(9-11-25)13-16-2-1-7-22-12-16/h1-7,12,15H,8-11,13-14H2
• InChIKey: OHOYZBUPPYAZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5877798
• LogD (pH = 7.4): 3.006359
• Log P: 3.1762998
• Molar Refractivity: 102.6225 cm^3
• Polarizability: 40.764328 Å^3
• Polar Surface Area: 32.26 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: 2.48
• LOG S: -1.7
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5