N-{2-[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]ethyl}acetamide

• ChemBase ID: 504619
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(CC(COc2c(CNCCNC(=O)C)cccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCNC(=O)C
• InChI: InChI=1S/C19H31N3O3/c1-16(23)21-10-9-20-13-17-7-3-4-8-19(17)25-15-18(24)14-22-11-5-2-6-12-22/h3-4,7-8,18,20,24H,2,5-6,9-15H2,1H3,(H,21,23)
• InChIKey: MQPTZKBAADOSJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]ethyl}acetamide
• IUPAC Traditional name: N-{2-[({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]ethyl}acetamide
• Synonyms: N-[2-({2-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}amino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064304
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.1612077
• LogD (pH = 7.4): -1.7786778
• Log P: 0.6344619
• Molar Refractivity: 99.2864 cm^3
• Polarizability: 39.09289 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.28
• LOG S: -1.01
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 10