2-(3-phenylpiperidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 702979
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(ncnc1)c1c(CNC(=O)CN2CC(c3ccccc3)CCC2)cccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C22H25N5O/c28-22(15-26-12-6-10-20(14-26)18-7-2-1-3-8-18)24-13-19-9-4-5-11-21(19)27-17-23-16-25-27/h1-5,7-9,11,16-17,20H,6,10,12-15H2,(H,24,28)
• InChIKey: FSBWEVBAFRIZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpiperidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(3-phenylpiperidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(3-phenyl-1-piperidinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22515751
• LogD (pH = 7.4): 1.9681621
• Log P: 2.5578012
• Molar Refractivity: 111.6486 cm^3
• Polarizability: 42.785534 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: 2.87
• LOG S: -4.39
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6