ethyl 1-[5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-2-carboxylate

• ChemBase ID: 705868
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cc(NC(=O)COC)cc2c1n(CCc1ccccc1)cn2
• InChI: InChI=1S/C27H32N4O5/c1-3-36-27(34)23-11-7-8-13-31(23)26(33)21-15-20(29-24(32)17-35-2)16-22-25(21)30(18-28-22)14-12-19-9-5-4-6-10-19/h4-6,9-10,15-16,18,23H,3,7-8,11-14,17H2,1-2H3,(H,29,32)
• InChIKey: KMOSVOWYILLKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[5-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carbonyl]piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-[6-(2-methoxyacetamido)-3-(2-phenylethyl)-1,3-benzodiazole-4-carbonyl]piperidine-2-carboxylate
• Synonyms: ethyl 1-{[5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazol-7-yl]carbonyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8349583
• LogD (pH = 7.4): 2.8999846
• Log P: 2.9009035
• Molar Refractivity: 136.9106 cm^3
• Polarizability: 52.791348 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.71
• LOG S: -5.14
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 7