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

• ChemBase ID: 832061
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)NCCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H28N4O4/c1-2-29-19(26)9-10-22-21(28)25-11-5-6-15(14-25)13-23-20(27)18-12-16-7-3-4-8-17(16)24-18/h3-4,7-8,12,15,24H,2,5-6,9-11,13-14H2,1H3,(H,22,28)(H,23,27)
• InChIKey: XBHNRLHNSSLZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370078
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.93001145
• LogD (pH = 7.4): 0.93000776
• Log P: 0.9300118
• Molar Refractivity: 109.3137 cm^3
• Polarizability: 42.85844 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -6.57
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6