4-(2-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 854250
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C23H25N3O2/c27-22-12-5-18(6-13-22)4-9-21-3-1-2-15-26(21)23(28)19-7-10-20(11-8-19)25-16-14-24-17-25/h5-8,10-14,16-17,21,27H,1-4,9,15H2
• InChIKey: CIUFPXLUJKFKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-(2-{1-[4-(imidazol-1-yl)benzoyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 4-(2-{1-[4-(1H-imidazol-1-yl)benzoyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6232927
• LogD (pH = 7.4): 4.0627522
• Log P: 4.098674
• Molar Refractivity: 120.6399 cm^3
• Polarizability: 42.61341 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -3.89
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5