1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 729816
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nnc([nH]1)c1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C22H31N5O2/c28-21-22(29,12-7-13-27(21)15-17-8-3-1-4-9-17)16-23-14-19-24-20(26-25-19)18-10-5-2-6-11-18/h2,5-6,10-11,17,23,29H,1,3-4,7-9,12-16H2,(H,24,25,26)
• InChIKey: DHJQNQHLJGPYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-hydroxy-3-({[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.403941
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.31063825
• LogD (pH = 7.4): 1.500752
• Log P: 1.7868954
• Molar Refractivity: 123.8941 cm^3
• Polarizability: 44.20854 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.89
• LOG S: -4.7
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 7