ethyl 3-({3-[(thiophen-2-ylformamido)methyl]piperidine-1-carbonyl}amino)propanoate

• ChemBase ID: 402724
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H25N3O4S/c1-2-24-15(21)7-8-18-17(23)20-9-3-5-13(12-20)11-19-16(22)14-6-4-10-25-14/h4,6,10,13H,2-3,5,7-9,11-12H2,1H3,(H,18,23)(H,19,22)
• InChIKey: MKSNZVRFRDGARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({3-[(thiophen-2-ylformamido)methyl]piperidine-1-carbonyl}amino)propanoate
• IUPAC Traditional name: ethyl 3-{3-[(thiophen-2-ylformamido)methyl]piperidine-1-carbonylamino}propanoate
• Synonyms: ethyl N-[(3-{[(2-thienylcarbonyl)amino]methyl}-1-piperidinyl)carbonyl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8241298
• LogD (pH = 7.4): 0.82413
• Log P: 0.82413006
• Molar Refractivity: 95.2396 cm^3
• Polarizability: 36.414543 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -5.72
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6