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

• ChemBase ID: 357640
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(NC(=O)N2C(c3ccccc3)CCCC2)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccc1)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(22-19-21-18(23-24-19)16-11-5-2-6-12-16)25-14-8-7-13-17(25)15-9-3-1-4-10-15/h1,3-4,9-10,16-17H,2,5-8,11-14H2,(H2,21,22,23,24,26)
• InChIKey: SYKLPBZWNCUQMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.6673336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.923098
• LogD (pH = 7.4): 4.7449307
• Log P: 4.9259605
• Molar Refractivity: 103.9773 cm^3
• Polarizability: 38.745564 Å^3

供应商提供(Chembridge)

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