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

• ChemBase ID: 375838
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1(c(nnc1C1CCN(c2ncccn2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCOCC1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N7O/c1-22-15(13-23-9-11-25-12-10-23)20-21-16(22)14-3-7-24(8-4-14)17-18-5-2-6-19-17/h2,5-6,14H,3-4,7-13H2,1H3
• InChIKey: LEMCFRQPTWTJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 0.92
• LOG S: -1.48

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.09224012
• LogD (pH = 7.4): 0.1690818
• Log P: 0.17014939
• Molar Refractivity: 98.3457 cm^3
• Polarizability: 36.089806 Å^3
• Polar Surface Area: 72.2 Å^2