1-{4-[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 753833
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)C)CCC(N(Cc2c(C)cccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCN(CC1)C(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C17H26N2O2/c1-14-5-3-4-6-16(14)13-19(11-12-20)17-7-9-18(10-8-17)15(2)21/h3-6,17,20H,7-13H2,1-2H3
• InChIKey: HCULHJTYUGMUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]piperidin-1-yl}ethanone
• Synonyms: 2-[(1-acetylpiperidin-4-yl)(2-methylbenzyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3516254
• LogD (pH = 7.4): -0.9594045
• Log P: 0.99166244
• Molar Refractivity: 85.6565 cm^3
• Polarizability: 33.131443 Å^3
• Polar Surface Area: 43.78 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: 0.57
• LOG S: -1.8
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5