3-{[(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 483343
• Molecular Formular: C21H22FN5O2
• Molecular Mass: 395.4300832
• Monoisotopic Mass: 395.17575319
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H22FN5O2/c22-19-6-2-1-5-17(19)13-27-14-20(24-25-27)21(28)26-10-7-18(8-11-26)29-15-16-4-3-9-23-12-16/h1-6,9,12,14,18H,7-8,10-11,13,15H2
• InChIKey: MNYSLXCRMBSFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 3-{[(1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9790854
• LogD (pH = 7.4): 2.0384092
• Log P: 2.0392346
• Molar Refractivity: 117.5784 cm^3
• Polarizability: 39.868237 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.6
• LOG S: -3.96
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6