1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 654264
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(CC(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)CC)CCC1=O)C1CC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)C1CC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C21H28N4O3/c1-3-24(21(27)14-4-9-20(26)25(13-14)15-5-6-15)11-10-19-22-17-8-7-16(28-2)12-18(17)23-19/h7-8,12,14-15H,3-6,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: LYJFNQDGTKVXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6365056
• LogD (pH = 7.4): 1.0824757
• Log P: 1.0933087
• Molar Refractivity: 105.4296 cm^3
• Polarizability: 42.05789 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.52
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 7