3-(hydroxymethyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 316251
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C15H18N4O3/c20-9-15(22)6-1-7-19(8-15)14(21)12-4-2-11(3-5-12)13-16-10-17-18-13/h2-5,10,20,22H,1,6-9H2,(H,16,17,18)
• InChIKey: IEPIPVQLDFDALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440263
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.06885157
• LogD (pH = 7.4): 0.06507483
• Log P: 0.06894258
• Molar Refractivity: 92.8878 cm^3
• Polarizability: 30.952597 Å^3
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.86
• LOG S: -1.98
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 3