4-(hydroxymethyl)-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol

• ChemBase ID: 788323
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C15H18N4O3/c20-11-15(22)6-8-18(9-7-15)14(21)13-10-16-17-19(13)12-4-2-1-3-5-12/h1-5,10,20,22H,6-9,11H2
• InChIKey: IFAXADIJRNXKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.806442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55209196
• LogD (pH = 7.4): -0.55209184
• Log P: -0.55209166
• Molar Refractivity: 81.4322 cm^3
• Polarizability: 30.959377 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -1.03
• LOG S: -1.83