2-(3-{[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidine

• ChemBase ID: 684359
• Molecular Formular: C18H18F2N6
• Molecular Mass: 356.3725264
• Monoisotopic Mass: 356.15610105
• SMILES: n1nc(cn1CC1CN(c2ncccn2)CCC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)CC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H18F2N6/c19-15-7-14(8-16(20)9-15)17-12-26(24-23-17)11-13-3-1-6-25(10-13)18-21-4-2-5-22-18/h2,4-5,7-9,12-13H,1,3,6,10-11H2
• InChIKey: JGVQPWNOLMNKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(3-{[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidine
• Synonyms: 2-(3-{[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5118327
• LogD (pH = 7.4): 3.514041
• Log P: 3.514069
• Molar Refractivity: 105.7945 cm^3
• Polarizability: 35.746605 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -4.34
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4