1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 465283
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)Cc2c(O)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C23H25N3O2/c27-21-11-5-4-9-19(21)15-22(28)25-13-6-10-20(17-25)23-24-12-14-26(23)16-18-7-2-1-3-8-18/h1-5,7-9,11-12,14,20,27H,6,10,13,15-17H2
• InChIKey: AVOCFRLKEAGXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
• Synonyms: 2-{2-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.678776
• LogD (pH = 7.4): 3.2940834
• Log P: 3.326192
• Molar Refractivity: 109.5091 cm^3
• Polarizability: 42.065235 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: 2.67
• LOG S: -3.64
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5