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

• ChemBase ID: 824157
• Molecular Formular: C27H33N3OS
• Molecular Mass: 447.63542
• Monoisotopic Mass: 447.23443369
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(NC(c2sccc2)CC)CC1
• Canonical SMILES: CCC(c1cccs1)NC1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C27H33N3OS/c1-2-25(26-9-6-18-32-26)29-23-14-16-30(17-15-23)24-12-10-21(11-13-24)19-27(31)28-20-22-7-4-3-5-8-22/h3-13,18,23,25,29H,2,14-17,19-20H2,1H3,(H,28,31)
• InChIKey: GKWDSRIFQAOZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8890381
• LogD (pH = 7.4): 2.951508
• Log P: 5.080455
• Molar Refractivity: 133.7274 cm^3
• Polarizability: 51.582447 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.75
• LOG S: -6.09
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8