N-(4-{4-[(1-benzylpiperidin-3-yl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide

• ChemBase ID: 553170
• Molecular Formular: C31H38N4O2
• Molecular Mass: 498.65902
• Monoisotopic Mass: 498.29947648
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NC2CN(Cc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NC1CCCN(C1)Cc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C31H38N4O2/c36-31(24-37-30-11-5-2-6-12-30)33-26-13-15-29(16-14-26)35-20-17-27(18-21-35)32-28-10-7-19-34(23-28)22-25-8-3-1-4-9-25/h1-6,8-9,11-16,27-28,32H,7,10,17-24H2,(H,33,36)
• InChIKey: PEMIFKOZAHRHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.79024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47412652
• LogD (pH = 7.4): 1.9819705
• Log P: 4.688344
• Molar Refractivity: 151.311 cm^3
• Polarizability: 58.09508 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.99
• LOG S: -5.66
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 9