4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase ID: 749383
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)Nc2c(c3ccccc3)cccc2)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-15-17-14-26(24-23-17)18-10-12-25(13-11-18)21(28)22-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-9,14,18,27H,10-13,15H2,(H,22,28)
• InChIKey: GPRXGIVDIFWRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-N-(2-phenylphenyl)piperidine-1-carboxamide
• Synonyms: N-2-biphenylyl-4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.751318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.142976
• LogD (pH = 7.4): 2.142975
• Log P: 2.142977
• Molar Refractivity: 119.6024 cm^3
• Polarizability: 41.90697 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.67
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4