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

• ChemBase ID: 708856
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)OC)CC1)CN1CCOCC1)C
• Canonical SMILES: COc1cnc(nc1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H27N7O2/c1-23-16(13-24-7-9-27-10-8-24)21-22-17(23)14-3-5-25(6-4-14)18-19-11-15(26-2)12-20-18/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: URDZNUAISJOVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.08
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: 1.37

JChem

• Molar Refractivity: 104.8089 cm^3
• Polarizability: 38.63098 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.06362488
• LogD (pH = 7.4): 0.011433351
• Log P: 0.012478126