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

• ChemBase ID: 314283
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1nc(cn1CC1CN(c2ncccn2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C13H18N6O/c20-10-12-9-19(17-16-12)8-11-3-1-6-18(7-11)13-14-4-2-5-15-13/h2,4-5,9,11,20H,1,3,6-8,10H2
• InChIKey: HACQKCWQEVOPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9048605
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5074752
• LogD (pH = 7.4): 0.50968325
• Log P: 0.5097116
• Molar Refractivity: 86.8912 cm^3
• Polarizability: 27.942013 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.1
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4