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

• ChemBase ID: 529910
• Molecular Formular: C17H25N7S
• Molecular Mass: 359.4923
• Monoisotopic Mass: 359.18921484
• SMILES: n1nc(cn1CC1CCN(c2ncccn2)CC1)CN1CCSCC1
• Canonical SMILES: S1CCN(CC1)Cc1nnn(c1)CC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H25N7S/c1-4-18-17(19-5-1)23-6-2-15(3-7-23)12-24-14-16(20-21-24)13-22-8-10-25-11-9-22/h1,4-5,14-15H,2-3,6-13H2
• InChIKey: OJHFLWGKQMQWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.69786596
• LogD (pH = 7.4): 1.5069339
• Log P: 1.5380602
• Molar Refractivity: 114.0769 cm^3
• Polarizability: 38.516865 Å^3
• Polar Surface Area: 62.97 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: 1.03
• LOG S: -1.7
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5