N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-phenylpiperidine-1-carboxamide

• ChemBase ID: 717693
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(NC(=O)N2CC(c3ccccc3)CCC2)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(22-19-21-18(23-24-19)16-10-5-2-6-11-16)25-13-7-12-17(14-25)15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H2,21,22,23,24,26)
• InChIKey: WCAHOODNYPVVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-3-phenylpiperidine-1-carboxamide
• Synonyms: N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.668524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6746025
• LogD (pH = 7.4): 4.4968257
• Log P: 4.6774573
• Molar Refractivity: 104.2611 cm^3
• Polarizability: 38.74762 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.49
• LOG S: -5.61
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3