N-(2-methoxyethyl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 624991
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(Cc2c(OCC=C)cccc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccccc1OCC=C
• InChI: InChI=1S/C21H32N2O3/c1-3-15-26-20-7-5-4-6-19(20)17-23-13-10-18(11-14-23)8-9-21(24)22-12-16-25-2/h3-7,18H,1,8-17H2,2H3,(H,22,24)
• InChIKey: IVJYZIQFLMZNOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: 3-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.744026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4886683
• LogD (pH = 7.4): 1.2043161
• Log P: 2.5642598
• Molar Refractivity: 105.547 cm^3
• Polarizability: 41.082314 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -3.09
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10