2-(3-phenylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 855587
• Molecular Formular: C17H19F3N4
• Molecular Mass: 336.3547696
• Monoisotopic Mass: 336.15618129
• SMILES: c1(N2CC(NCC2)c2ccccc2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCNC(C1)c1ccccc1)(F)F
• InChI: InChI=1S/C17H19F3N4/c18-17(19,20)8-6-14-7-9-22-16(23-14)24-11-10-21-15(12-24)13-4-2-1-3-5-13/h1-5,7,9,15,21H,6,8,10-12H2
• InChIKey: YUCSNNUMCVLXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-(3-phenylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-(3-phenylpiperazin-1-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80780023
• LogD (pH = 7.4): 2.504866
• Log P: 3.5515134
• Molar Refractivity: 86.7378 cm^3
• Polarizability: 32.07026 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -3.33
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4