1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase ID: 484386
• Molecular Formular: C21H26F3N3O
• Molecular Mass: 393.4458496
• Monoisotopic Mass: 393.20279713
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)C)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1)C(C)C
• InChI: InChI=1S/C21H26F3N3O/c1-13(2)20(28)26-10-8-16(9-11-26)27-18-7-6-15(21(22,23)24)12-17(18)25-19(27)14-4-3-5-14/h6-7,12-14,16H,3-5,8-11H2,1-2H3
• InChIKey: VKCGPYDKXWPUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• Synonyms: 2-cyclobutyl-1-(1-isobutyryl-4-piperidinyl)-5-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8542595
• LogD (pH = 7.4): 4.1985874
• Log P: 4.205681
• Molar Refractivity: 101.2035 cm^3
• Polarizability: 39.221024 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -6.37
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2