2-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}methyl)benzonitrile

• ChemBase ID: 460452
• Molecular Formular: C19H20F3N5
• Molecular Mass: 375.3908096
• Monoisotopic Mass: 375.16708033
• SMILES: c1(N2CCN(Cc3c(C#N)cccc3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C19H20F3N5/c20-19(21,22)7-5-17-6-8-24-18(25-17)27-11-9-26(10-12-27)14-16-4-2-1-3-15(16)13-23/h1-4,6,8H,5,7,9-12,14H2
• InChIKey: CCIOLELJTOISHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}methyl)benzonitrile
• Synonyms: 2-({4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.914095
• LogD (pH = 7.4): 3.7015128
• Log P: 3.7308905
• Molar Refractivity: 98.0839 cm^3
• Polarizability: 35.755154 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.73
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 5