N-({1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide

• ChemBase ID: 603066
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: N1(Cc2cc(cc(c2)Cl)Cl)CC(CNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C15H20Cl2N2O2/c16-13-4-12(5-14(17)6-13)9-19-3-1-2-11(8-19)7-18-15(21)10-20/h4-6,11,20H,1-3,7-10H2,(H,18,21)
• InChIKey: NKGAXMVYKVQLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide
• IUPAC Traditional name: N-({1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide
• Synonyms: N-{[1-(3,5-dichlorobenzyl)piperidin-3-yl]methyl}-2-hydroxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.43843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.014526721
• LogD (pH = 7.4): 1.5722814
• Log P: 1.8376658
• Molar Refractivity: 85.4573 cm^3
• Polarizability: 33.302742 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.39
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5