N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pent-4-enamide

• ChemBase ID: 665768
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: N1(CC(NC(=O)CCC=C)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: C=CCCC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C21H32N2O/c1-4-5-8-21(24)22-20-7-6-13-23(16-20)15-19-11-9-18(10-12-19)14-17(2)3/h4,9-12,17,20H,1,5-8,13-16H2,2-3H3,(H,22,24)
• InChIKey: UTTWHWLSYGDXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pent-4-enamide
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pent-4-enamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.947762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.781496
• LogD (pH = 7.4): 3.5550072
• Log P: 4.3773327
• Molar Refractivity: 101.8703 cm^3
• Polarizability: 39.673805 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: 4.91
• LOG S: -3.94
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7