N-cyclohexyl-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 561214
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(21-17-9-5-2-6-10-17)24-13-11-18(12-14-24)25-15-19(22-23-25)16-7-3-1-4-8-16/h1,3-4,7-8,15,17-18H,2,5-6,9-14H2,(H,21,26)
• InChIKey: YRFOKYLOSPQBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-cyclohexyl-4-(4-phenyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-cyclohexyl-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.200073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9964056
• LogD (pH = 7.4): 2.9964073
• Log P: 2.9964073
• Molar Refractivity: 112.3925 cm^3
• Polarizability: 40.201447 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.39
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3