2-(3-chlorophenyl)-2-hydroxy-1-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 362419
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)C(c2cc(Cl)ccc2)O)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C17H21ClN4O3/c1-21-14(10-23)19-20-16(21)11-5-7-22(8-6-11)17(25)15(24)12-3-2-4-13(18)9-12/h2-4,9,11,15,23-24H,5-8,10H2,1H3
• InChIKey: VHXNJYMVWAQXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-hydroxy-1-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-hydroxy-1-{4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(3-chlorophenyl)-2-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351683
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.01641445
• LogD (pH = 7.4): -0.016377568
• Log P: -0.016372189
• Molar Refractivity: 95.5717 cm^3
• Polarizability: 36.008816 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.32
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 4