2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 607814
• Molecular Formular: C18H24F3N5
• Molecular Mass: 367.4118696
• Monoisotopic Mass: 367.19838045
• SMILES: c1(N2CCC(CCn3c(ncc3)C)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H24F3N5/c1-14-22-9-13-25(14)10-4-15-5-11-26(12-6-15)17-23-8-3-16(24-17)2-7-18(19,20)21/h3,8-9,13,15H,2,4-7,10-12H2,1H3
• InChIKey: WPYKUXHAIRTQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.145403
• LogD (pH = 7.4): 2.923363
• Log P: 3.1685705
• Molar Refractivity: 95.0088 cm^3
• Polarizability: 34.633846 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -4.19
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6