N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 337952
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN5O/c22-19-8-4-1-5-15(19)13-27-11-9-16(10-12-27)25-21(28)18-7-3-2-6-17(18)20-23-14-24-26-20/h1-8,14,16H,9-13H2,(H,25,28)(H,23,24,26)
• InChIKey: ZPEZITGNVVDIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.856194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7579578
• LogD (pH = 7.4): 2.4335418
• Log P: 2.6687388
• Molar Refractivity: 118.5858 cm^3
• Polarizability: 40.456913 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.16
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5