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

• ChemBase ID: 517033
• Molecular Formular: C27H33N3OS
• Molecular Mass: 447.63542
• Monoisotopic Mass: 447.23443369
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(NC(Cc2cscc2)C)CC1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C27H33N3OS/c1-21(17-24-13-16-32-20-24)29-25-11-14-30(15-12-25)26-9-7-22(8-10-26)18-27(31)28-19-23-5-3-2-4-6-23/h2-10,13,16,20-21,25,29H,11-12,14-15,17-19H2,1H3,(H,28,31)
• InChIKey: OZBZOYBGXHJFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4831764
• LogD (pH = 7.4): 2.1668515
• Log P: 4.7141542
• Molar Refractivity: 134.1743 cm^3
• Polarizability: 51.497936 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.29
• LOG S: -5.97
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9