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

• ChemBase ID: 462010
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(C2CN(C(=O)Cc3cc(O)ccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C18H23N3O2/c1-2-20-10-8-19-18(20)15-6-4-9-21(13-15)17(23)12-14-5-3-7-16(22)11-14/h3,5,7-8,10-11,15,22H,2,4,6,9,12-13H2,1H3
• InChIKey: AOTPYYJZSQJAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2896559
• LogD (pH = 7.4): 1.925538
• Log P: 1.9585266
• Molar Refractivity: 89.6451 cm^3
• Polarizability: 34.309826 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.12
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4