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

• ChemBase ID: 476108
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(CC(NC(=O)CCC=C)CCC1)CCCc1ccccc1
• Canonical SMILES: C=CCCC(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-2-3-13-19(22)20-18-12-8-15-21(16-18)14-7-11-17-9-5-4-6-10-17/h2,4-6,9-10,18H,1,3,7-8,11-16H2,(H,20,22)
• InChIKey: UFBMQGOQJRQUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.101097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4191641
• LogD (pH = 7.4): 2.1339443
• Log P: 3.420985
• Molar Refractivity: 92.4345 cm^3
• Polarizability: 35.98702 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -3.53
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8