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

• ChemBase ID: 481571
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)NCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N4O4/c1-2-28-18(25)12-22-20(27)24-9-5-6-14(13-24)11-21-19(26)17-10-15-7-3-4-8-16(15)23-17/h3-4,7-8,10,14,23H,2,5-6,9,11-13H2,1H3,(H,21,26)(H,22,27)
• InChIKey: VVNDANNOJFKRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.369139
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6929989
• LogD (pH = 7.4): 0.692995
• Log P: 0.69299906
• Molar Refractivity: 104.6143 cm^3
• Polarizability: 41.02044 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -5.96
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5