4-(4-butyl-1H-1,2,3-triazol-1-yl)-N-(2-fluorophenyl)piperidine-1-carboxamide

• ChemBase ID: 462838
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: n1n(cc(n1)CCCC)C1CCN(C(=O)Nc2c(F)cccc2)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C18H24FN5O/c1-2-3-6-14-13-24(22-21-14)15-9-11-23(12-10-15)18(25)20-17-8-5-4-7-16(17)19/h4-5,7-8,13,15H,2-3,6,9-12H2,1H3,(H,20,25)
• InChIKey: PWNLZPZSFUAZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-N-(2-fluorophenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(4-butyl-1,2,3-triazol-1-yl)-N-(2-fluorophenyl)piperidine-1-carboxamide
• Synonyms: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-N-(2-fluorophenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0453696
• LogD (pH = 7.4): 3.045336
• Log P: 3.0453749
• Molar Refractivity: 106.8093 cm^3
• Polarizability: 35.4879 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5