(2E)-4-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]pent-2-enamide

• ChemBase ID: 479896
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: C(=O)(/C=C/C(C)C)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)/C=C/C(C)C
• InChI: InChI=1S/C20H30N2O/c1-17(2)12-13-20(23)21-19-11-7-15-22(16-19)14-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,17,19H,6-7,10-11,14-16H2,1-2H3,(H,21,23)/b13-12+
• InChIKey: MTEGXMIIEALPJW-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.155384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96895456
• LogD (pH = 7.4): 2.6675327
• Log P: 4.0098157
• Molar Refractivity: 98.0323 cm^3
• Polarizability: 37.83295 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: 4.3
• LOG S: -4.92
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6