{3-[(3-chlorophenyl)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase ID: 376962
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: C(=O)(N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN3O2/c24-18-6-3-5-17(13-18)14-23(16-28)9-4-12-27(15-23)22(29)20-8-2-1-7-19(20)21-25-10-11-26-21/h1-3,5-8,10-11,13,28H,4,9,12,14-16H2,(H,25,26)
• InChIKey: IDRZCUYWMGPHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}methanol
• Synonyms: {3-(3-chlorobenzyl)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1068966
• LogD (pH = 7.4): 3.6535842
• Log P: 3.6725245
• Molar Refractivity: 125.2734 cm^3
• Polarizability: 44.478878 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -4.98
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5