N-[4-(4-{[2-(2-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 415272
• Molecular Formular: C28H32ClN3O2
• Molecular Mass: 478.02558
• Monoisotopic Mass: 477.21830496
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(CC1)NCCc1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccccc1Cl
• InChI: InChI=1S/C28H32ClN3O2/c1-34-26-12-6-21(7-13-26)20-28(33)31-24-8-10-25(11-9-24)32-18-15-23(16-19-32)30-17-14-22-4-2-3-5-27(22)29/h2-13,23,30H,14-20H2,1H3,(H,31,33)
• InChIKey: LYNRTSYPMQOGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.493006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0310357
• LogD (pH = 7.4): 2.7269626
• Log P: 5.2566056
• Molar Refractivity: 140.8635 cm^3
• Polarizability: 53.528145 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.95
• LOG S: -6.87
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8