N-[(1-benzylpiperidin-3-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 658789
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H31N5O/c28-22(21-17-27(25-24-21)20-11-5-2-6-12-20)23-14-19-10-7-13-26(16-19)15-18-8-3-1-4-9-18/h1,3-4,8-9,17,19-20H,2,5-7,10-16H2,(H,23,28)
• InChIKey: QHWZPFPPDYGPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-3-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-3-yl)methyl]-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1-benzyl-3-piperidinyl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40503064
• LogD (pH = 7.4): 2.0556796
• Log P: 3.533104
• Molar Refractivity: 122.7186 cm^3
• Polarizability: 42.622715 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: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -5.13
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6