N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 831771
• Molecular Formular: C27H33FN4OS
• Molecular Mass: 480.6405232
• Monoisotopic Mass: 480.23591092
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NC(Cc2scnc2)C)CC1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H33FN4OS/c1-20(15-26-18-29-19-34-26)31-24-10-13-32(14-11-24)25-7-5-22(6-8-25)17-27(33)30-12-9-21-3-2-4-23(28)16-21/h2-8,16,18-20,24,31H,9-15,17H2,1H3,(H,30,33)
• InChIKey: BKGNKHVYYSOXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.941374
• LogD (pH = 7.4): 1.8290024
• Log P: 4.156307
• Molar Refractivity: 137.1428 cm^3
• Polarizability: 52.102695 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -6.21
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 10