1-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 860406
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(C(C2=CCCN(C2)C/C=C/c2ccccc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1C1=CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H28N2O/c1-18(24)23-16-6-5-13-21(23)20-12-8-15-22(17-20)14-7-11-19-9-3-2-4-10-19/h2-4,7,9-12,21H,5-6,8,13-17H2,1H3/b11-7+
• InChIKey: OPGZCNQBLNDYPE-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-{1-[(2E)-3-phenylprop-2-en-1-yl]-5,6-dihydro-2H-pyridin-3-yl}piperidin-1-yl)ethanone
• Synonyms: 5-(1-acetylpiperidin-2-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40811577
• LogD (pH = 7.4): 2.1805947
• Log P: 2.9772744
• Molar Refractivity: 101.8908 cm^3
• Polarizability: 38.859676 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.48
• LOG S: -3.68
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4