3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide

• ChemBase ID: 834142
• Molecular Formular: C18H25FN6O
• Molecular Mass: 360.4291032
• Monoisotopic Mass: 360.20738767
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Nc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C18H25FN6O/c1-23(2)12-16-21-22-17(24(16)3)13-7-6-10-25(11-13)18(26)20-15-9-5-4-8-14(15)19/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,20,26)
• InChIKey: RONOZJLIJMTDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide
• Synonyms: 3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2-fluorophenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13780361
• LogD (pH = 7.4): 1.124231
• Log P: 1.1754566
• Molar Refractivity: 101.6278 cm^3
• Polarizability: 37.014645 Å^3
• Polar Surface Area: 66.29 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: 0.82
• LOG S: -2.53
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4