2-[(1-acetylpiperidin-4-yl)(methyl)amino]-1-(4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 643937
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)C)CCC(N(CC(=O)c2ccc(cc2)O)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C16H22N2O3/c1-12(19)18-9-7-14(8-10-18)17(2)11-16(21)13-3-5-15(20)6-4-13/h3-6,14,20H,7-11H2,1-2H3
• InChIKey: GIVHVPMGILJPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)(methyl)amino]-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)(methyl)amino]-1-(4-hydroxyphenyl)ethanone
• Synonyms: 2-[(1-acetylpiperidin-4-yl)(methyl)amino]-1-(4-hydroxyphenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8553643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2496303
• LogD (pH = 7.4): 0.013762136
• Log P: -0.07350295
• Molar Refractivity: 81.593 cm^3
• Polarizability: 31.408506 Å^3
• Polar Surface Area: 60.85 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: 0.01
• LOG S: -2.06
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4