{3-ethyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methanol

• ChemBase ID: 568521
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: N1(CC(CO)(CCC1)CC)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: CCC1(CO)CCCN(C1)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C18H27NO2/c1-3-18(15-20)11-5-13-19(14-18)12-4-6-16-7-9-17(21-2)10-8-16/h4,6-10,20H,3,5,11-15H2,1-2H3/b6-4+
• InChIKey: WGRBGSXNXDQCGJ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-ethyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-ethyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methanol
• Synonyms: {3-ethyl-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.162441
• LogD (pH = 7.4): 1.8912357
• Log P: 3.1240244
• Molar Refractivity: 88.7699 cm^3
• Polarizability: 34.37114 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -3.1
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6