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

• ChemBase ID: 534047
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(CC(NC(=O)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H19ClN2O/c1-11(18)16-14-3-2-8-17(10-14)9-12-4-6-13(15)7-5-12/h4-7,14H,2-3,8-10H2,1H3,(H,16,18)
• InChIKey: VEORISLUMSAPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21895331
• LogD (pH = 7.4): 1.7573793
• Log P: 2.0061145
• Molar Refractivity: 74.0103 cm^3
• Polarizability: 28.92415 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.021473

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -1.92
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3