3-(hydroxymethyl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 754863
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C(=O)(N1CC(O)(CO)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C16H19N3O3/c20-11-16(22)6-3-9-19(10-16)15(21)13-5-2-1-4-12(13)14-17-7-8-18-14/h1-2,4-5,7-8,20,22H,3,6,9-11H2,(H,17,18)
• InChIKey: UFVUMLBTTJGZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328117
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37892878
• LogD (pH = 7.4): 0.16772968
• Log P: 0.1866677
• Molar Refractivity: 92.6716 cm^3
• Polarizability: 31.813316 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.67
• LOG S: -1.28
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3