1-{2-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one

• ChemBase ID: 515542
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1n(c(nc1c1ccncc1)CCN1C(=O)CCCC1)C1CCCCC1
• Canonical SMILES: O=C1CCCCN1CCc1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C20H27N5O/c26-19-8-4-5-14-24(19)15-11-18-22-20(16-9-12-21-13-10-16)23-25(18)17-6-2-1-3-7-17/h9-10,12-13,17H,1-8,11,14-15H2
• InChIKey: QGQJMOHFTXBLAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[2-cyclohexyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}piperidin-2-one
• Synonyms: 1-[2-(1-cyclohexyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6935897
• LogD (pH = 7.4): 2.694729
• Log P: 2.6947436
• Molar Refractivity: 122.7405 cm^3
• Polarizability: 39.241604 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.25
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5