1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 421886
• Molecular Formular: C18H23ClFN5O2
• Molecular Mass: 395.8589232
• Monoisotopic Mass: 395.1524309
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H23ClFN5O2/c19-16-9-14(20)5-4-13(16)10-25-11-17(22-23-25)18(27)21-6-8-24-7-2-1-3-15(24)12-26/h4-5,9,11,15,26H,1-3,6-8,10,12H2,(H,21,27)
• InChIKey: YOZCWNFZFFHVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.706134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.120532066
• LogD (pH = 7.4): 1.6178533
• Log P: 2.1902921
• Molar Refractivity: 112.6789 cm^3
• Polarizability: 38.262573 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.28
• LOG S: -3.57
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7