N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 421386
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(n(ccn1)CC)CNC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1nccn1CC
• InChI: InChI=1S/C21H28N4O4/c1-3-24-13-10-22-19(24)14-23-21(27)16-4-6-17(7-5-16)29-18-8-11-25(12-9-18)20(26)15-28-2/h4-7,10,13,18H,3,8-9,11-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: CMVOTCOYMLRRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30829546
• LogD (pH = 7.4): 0.21225089
• Log P: 0.2291234
• Molar Refractivity: 109.2117 cm^3
• Polarizability: 41.628372 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -3.49
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6