4-[3-(carbamoylmethyl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase ID: 647477
• Molecular Formular: C18H23FN6O2
• Molecular Mass: 374.4126232
• Monoisotopic Mass: 374.18665223
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCN(C(=O)N(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCN(CC1)C(=O)N(C)C)c1cccc(c1)F
• InChI: InChI=1S/C18H23FN6O2/c1-23(2)18(27)24-8-6-12(7-9-24)17-21-16(11-15(20)26)22-25(17)14-5-3-4-13(19)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H2,20,26)
• InChIKey: AFMLDIRYTBMDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(carbamoylmethyl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[5-(carbamoylmethyl)-2-(3-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• Synonyms: 4-[3-(2-amino-2-oxoethyl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.181021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1701864
• LogD (pH = 7.4): 1.1701957
• Log P: 1.1701958
• Molar Refractivity: 99.5092 cm^3
• Polarizability: 37.484024 Å^3
• Polar Surface Area: 97.35 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: 1.04
• LOG S: -2.82
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 4