N-benzyl-2-[4-(4-{[(3-chlorophenyl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 859912
• Molecular Formular: C27H30ClN3O
• Molecular Mass: 447.9996
• Monoisotopic Mass: 447.20774028
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)Cl)NCc1ccccc1
• InChI: InChI=1S/C27H30ClN3O/c28-24-8-4-7-23(17-24)20-29-25-13-15-31(16-14-25)26-11-9-21(10-12-26)18-27(32)30-19-22-5-2-1-3-6-22/h1-12,17,25,29H,13-16,18-20H2,(H,30,32)
• InChIKey: BRSWUJBAFVADNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6398349
• LogD (pH = 7.4): 2.6908615
• Log P: 4.8325205
• Molar Refractivity: 132.6995 cm^3
• Polarizability: 51.108166 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.98
• LOG S: -6.59
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8