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

• ChemBase ID: 757036
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: C(=O)(/C=C/C(C)C)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)/C=C/C(C)C
• InChI: InChI=1S/C19H28N2O/c1-16(2)10-11-19(22)20-18-9-6-13-21(15-18)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3,(H,20,22)/b11-10+
• InChIKey: JFDODUREGBFZDD-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.177711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6677965
• LogD (pH = 7.4): 2.4141712
• Log P: 3.5652468
• Molar Refractivity: 93.4313 cm^3
• Polarizability: 35.986233 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.92
• LOG S: -4.48
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5