N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 865348
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-17-6-5-13-26(15-17)19-11-9-18(10-12-19)14-23-22(28)21-16-27(25-24-21)20-7-3-2-4-8-20/h2-4,7-12,16-17H,5-6,13-15H2,1H3,(H,23,28)
• InChIKey: FCJHGUPUNLNTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[4-(3-methylpiperidin-1-yl)benzyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.67069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8565726
• LogD (pH = 7.4): 4.1800165
• Log P: 4.186211
• Molar Refractivity: 112.0346 cm^3
• Polarizability: 42.266098 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -5.17
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5