1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 522070
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)O
• InChI: InChI=1S/C20H25N3O3/c1-14-12-17(13-15(2)21-14)22-8-10-23(11-9-22)20(25)19(24)16-4-6-18(26-3)7-5-16/h4-7,12-13,19,24H,8-11H2,1-3H3
• InChIKey: KWHSSQNTNDVYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
• Synonyms: 2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-1-(4-methoxyphenyl)-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7495219
• LogD (pH = 7.4): -0.45019218
• Log P: 1.1618816
• Molar Refractivity: 100.3573 cm^3
• Polarizability: 38.352997 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.39
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4