N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide

• ChemBase ID: 499981
• Molecular Formular: C10H16FN5O
• Molecular Mass: 241.2653432
• Monoisotopic Mass: 241.13388838
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C10H16FN5O/c1-7-12-9(14-15(7)2)13-10(17)16-5-3-8(11)4-6-16/h8H,3-6H2,1-2H3,(H,13,14,17)
• InChIKey: JPWFCGOPFJFLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-fluoropiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.651516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07710462
• LogD (pH = 7.4): 0.07708219
• Log P: 0.07710531
• Molar Refractivity: 73.8875 cm^3
• Polarizability: 22.290579 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.43
• LOG S: -1.33
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 1