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

• ChemBase ID: 445702
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)Cn1cncc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)Cn1cncc1
• InChI: InChI=1S/C18H23N3O2/c22-17-6-3-4-15(12-17)7-8-16-5-1-2-10-21(16)18(23)13-20-11-9-19-14-20/h3-4,6,9,11-12,14,16,22H,1-2,5,7-8,10,13H2
• InChIKey: OEVDWVNZULEBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.466423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7372587
• LogD (pH = 7.4): 2.1980429
• Log P: 2.2611156
• Molar Refractivity: 89.3714 cm^3
• Polarizability: 34.391766 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: 2.22
• LOG S: -2.8
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5