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

• ChemBase ID: 706500
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCCn2cncc2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C20H26N4O4/c1-27-14-19(25)24-10-6-18(7-11-24)28-17-4-2-16(3-5-17)20(26)22-9-13-23-12-8-21-15-23/h2-5,8,12,15,18H,6-7,9-11,13-14H2,1H3,(H,22,26)
• InChIKey: JWVYQZFOFRQOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6553261
• LogD (pH = 7.4): -0.1909895
• Log P: -0.123603255
• Molar Refractivity: 104.6125 cm^3
• Polarizability: 39.874126 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: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.47
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8