N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methoxyacetamide

• ChemBase ID: 687937
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: N1(CC(NC(=O)COC)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H21ClN2O2/c1-20-11-15(19)17-14-3-2-8-18(10-14)9-12-4-6-13(16)7-5-12/h4-7,14H,2-3,8-11H2,1H3,(H,17,19)
• InChIKey: OXKOLDUVCFRANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methoxyacetamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-methoxyacetamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.474804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19811413
• LogD (pH = 7.4): 1.6455187
• Log P: 1.8319931
• Molar Refractivity: 80.4637 cm^3
• Polarizability: 31.467693 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -1.78
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4