1-(2,6-difluorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 649044
• Molecular Formular: C19H20F2N6O
• Molecular Mass: 386.3985064
• Monoisotopic Mass: 386.16666573
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(F)cccc2F)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1c(F)cccc1F)Cn1cncc1
• InChI: InChI=1S/C19H20F2N6O/c1-25-16(11-26-9-7-22-12-26)23-24-18(25)13-4-3-8-27(10-13)19(28)17-14(20)5-2-6-15(17)21/h2,5-7,9,12-13H,3-4,8,10-11H2,1H3
• InChIKey: KSQRMTSSJCMVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(2,6-difluorobenzoyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2,6-difluorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.62744546
• LogD (pH = 7.4): 1.0922071
• Log P: 1.1529164
• Molar Refractivity: 101.3043 cm^3
• Polarizability: 36.569393 Å^3
• Polar Surface Area: 68.84 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: -0.59
• LOG S: -2.82
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4