N-(2,6-difluorophenyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 722162
• Molecular Formular: C16H19F2N5O2
• Molecular Mass: 351.3511664
• Monoisotopic Mass: 351.15068131
• SMILES: n1n(cc(n1)COC)C1CCN(C(=O)Nc2c(F)cccc2F)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)Nc1c(F)cccc1F
• InChI: InChI=1S/C16H19F2N5O2/c1-25-10-11-9-23(21-20-11)12-5-7-22(8-6-12)16(24)19-15-13(17)3-2-4-14(15)18/h2-4,9,12H,5-8,10H2,1H3,(H,19,24)
• InChIKey: QSCCZYVSNHFDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,6-difluorophenyl)-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(2,6-difluorophenyl)-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.309789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4242746
• LogD (pH = 7.4): 1.4237744
• Log P: 1.424282
• Molar Refractivity: 99.6502 cm^3
• Polarizability: 32.40013 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -2.7
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4