[1-(2-ethoxyethyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase ID: 682506
• Molecular Formular: C13H25NO2
• Molecular Mass: 227.3431
• Monoisotopic Mass: 227.18852905
• SMILES: N1(CC(CC=C)(CO)CCC1)CCOCC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CCOCC
• InChI: InChI=1S/C13H25NO2/c1-3-6-13(12-15)7-5-8-14(11-13)9-10-16-4-2/h3,15H,1,4-12H2,2H3
• InChIKey: JFAXYMZHQOSSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-ethoxyethyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-ethoxyethyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• Synonyms: [3-allyl-1-(2-ethoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8630136
• LogD (pH = 7.4): -0.33460757
• Log P: 1.3977199
• Molar Refractivity: 67.8127 cm^3
• Polarizability: 26.542133 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -1.23
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7