N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}but-3-enamide

• ChemBase ID: 702158
• Molecular Formular: C16H21ClN2O
• Molecular Mass: 292.80374
• Monoisotopic Mass: 292.13424098
• SMILES: N1(CC(NC(=O)CC=C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O/c1-2-4-16(20)18-15-5-3-10-19(12-15)11-13-6-8-14(17)9-7-13/h2,6-9,15H,1,3-5,10-12H2,(H,18,20)
• InChIKey: RNBBNJNVONLSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}but-3-enamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}but-3-enamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0862155
• LogD (pH = 7.4): 2.6100986
• Log P: 2.8472311
• Molar Refractivity: 83.2823 cm^3
• Polarizability: 32.364796 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.33
• LOG S: -2.82
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5