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

• ChemBase ID: 697972
• Molecular Formular: C19H26FN5O2
• Molecular Mass: 375.4404432
• Monoisotopic Mass: 375.20705332
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN5O2/c1-27-11-10-24-8-6-15(7-9-24)12-21-19(26)18-14-25(23-22-18)13-16-2-4-17(20)5-3-16/h2-5,14-15H,6-13H2,1H3,(H,21,26)
• InChIKey: RYXCQYWPIBFHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.387124
• LogD (pH = 7.4): 0.22880644
• Log P: 1.7880031
• Molar Refractivity: 113.0631 cm^3
• Polarizability: 38.229156 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.35
• LOG S: -3.7
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7