4,4,4-trifluoro-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 441320
• Molecular Formular: C18H21F3N4O
• Molecular Mass: 366.3807496
• Monoisotopic Mass: 366.16674597
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)6-1-16(26)24-10-4-15(5-11-24)17-23-9-12-25(17)13-14-2-7-22-8-3-14/h2-3,7-9,12,15H,1,4-6,10-11,13H2
• InChIKey: CHYDMOVYINRSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• Synonyms: 4-({2-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8274248
• LogD (pH = 7.4): 1.7238163
• Log P: 1.7571034
• Molar Refractivity: 90.8146 cm^3
• Polarizability: 33.929848 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -1.72
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6