2-(2-methoxyphenoxy)-N-({1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 845663
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(CC(CNC(=O)COc2c(OC)cccc2)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-28-22-13-5-6-14-23(22)29-19-24(27)25-17-21-12-8-16-26(18-21)15-7-11-20-9-3-2-4-10-20/h2-7,9-11,13-14,21H,8,12,15-19H2,1H3,(H,25,27)/b11-7+
• InChIKey: YVUCYBILKKUEEJ-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-N-({1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-N-({1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)acetamide
• Synonyms: 2-(2-methoxyphenoxy)-N-({1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5550152
• LogD (pH = 7.4): 2.3091428
• Log P: 3.4159725
• Molar Refractivity: 116.8894 cm^3
• Polarizability: 45.22431 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -3.86
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8