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

• ChemBase ID: 740551
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)COC)c2)CCc2ccccc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N1CCCC(C1)C(=O)OCC
• InChI: InChI=1S/C27H32N4O5/c1-3-36-27(34)20-10-7-12-30(16-20)26(33)21-14-22-25(23(15-21)29-24(32)17-35-2)31(18-28-22)13-11-19-8-5-4-6-9-19/h4-6,8-9,14-15,18,20H,3,7,10-13,16-17H2,1-2H3,(H,29,32)
• InChIKey: BTVCDSGIQGFWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5069683
• LogD (pH = 7.4): 2.5884092
• Log P: 2.5896158
• Molar Refractivity: 137.1666 cm^3
• Polarizability: 52.791153 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: 3.33
• LOG S: -5.28
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 7