N-[1-(2-phenylethyl)piperidin-3-yl]pent-4-enamide

• ChemBase ID: 636606
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(CC(NC(=O)CCC=C)CCC1)CCc1ccccc1
• Canonical SMILES: C=CCCC(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-2-3-11-18(21)19-17-10-7-13-20(15-17)14-12-16-8-5-4-6-9-16/h2,4-6,8-9,17H,1,3,7,10-15H2,(H,19,21)
• InChIKey: ZPAAKFIGXGEFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]pent-4-enamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]pent-4-enamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.123297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12506089
• LogD (pH = 7.4): 1.8809848
• Log P: 2.9764163
• Molar Refractivity: 87.8335 cm^3
• Polarizability: 34.140415 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.18
• LOG S: -3.09
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7