4-({4-methyl-5-[1-(2-methylpropyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 324811
• Molecular Formular: C17H31N5O
• Molecular Mass: 321.46094
• Monoisotopic Mass: 321.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)CC(C)C)CN1CCOCC1)C
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C17H31N5O/c1-14(2)12-21-6-4-15(5-7-21)17-19-18-16(20(17)3)13-22-8-10-23-11-9-22/h14-15H,4-13H2,1-3H3
• InChIKey: WFBYKIGJKGDCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(2-methylpropyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(2-methylpropyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-{[5-(1-isobutylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.6474032
• LogD (pH = 7.4): -1.1860797
• Log P: 0.7680567
• Molar Refractivity: 94.9811 cm^3
• Polarizability: 36.013237 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.58
• LOG S: -1.89
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 5