4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 643463
• Molecular Formular: C14H13ClF3N5
• Molecular Mass: 343.7347296
• Monoisotopic Mass: 343.08115778
• SMILES: n1c(C(F)(F)F)nccc1N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C14H13ClF3N5/c15-10-1-2-11(20-9-10)22-5-7-23(8-6-22)12-3-4-19-13(21-12)14(16,17)18/h1-4,9H,5-8H2
• InChIKey: NXDWIYFDONUZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.195989
• LogD (pH = 7.4): 4.228186
• Log P: 4.2286134
• Molar Refractivity: 82.609 cm^3
• Polarizability: 29.287367 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: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -4.18
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3