N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 396436
• Molecular Formular: C18H23ClFN5O
• Molecular Mass: 379.8595232
• Monoisotopic Mass: 379.15751628
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H23ClFN5O/c1-2-24(11-14-15(19)6-3-7-16(14)20)18(26)17-12-25(23-22-17)10-13-5-4-8-21-9-13/h3,6-7,12-13,21H,2,4-5,8-11H2,1H3
• InChIKey: SAWOBYXJVZRSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-ethyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5530206
• LogD (pH = 7.4): -0.08221492
• Log P: 2.6780162
• Molar Refractivity: 111.0762 cm^3
• Polarizability: 37.59261 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.85
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6