1-[4-({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]ethan-1-one

• ChemBase ID: 595828
• Molecular Formular: C16H31N3O2
• Molecular Mass: 297.43624
• Monoisotopic Mass: 297.24162725
• SMILES: N1(C(=O)C)CCC(N(CC2CN(CCC2)CCO)C)CC1
• Canonical SMILES: OCCN1CCCC(C1)CN(C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C16H31N3O2/c1-14(21)19-8-5-16(6-9-19)17(2)12-15-4-3-7-18(13-15)10-11-20/h15-16,20H,3-13H2,1-2H3
• InChIKey: BAXPOTXNADESQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]ethanone
• Synonyms: 2-(3-{[(1-acetylpiperidin-4-yl)(methyl)amino]methyl}piperidin-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.1540656
• LogD (pH = 7.4): -3.9825566
• Log P: -0.71726847
• Molar Refractivity: 86.173 cm^3
• Polarizability: 33.62167 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.35
• LOG S: -1.52
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5