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

• ChemBase ID: 468248
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCCn2c(ncc2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C21H28N4O4/c1-16-22-9-13-24(16)14-10-23-21(27)17-3-5-18(6-4-17)29-19-7-11-25(12-8-19)20(26)15-28-2/h3-6,9,13,19H,7-8,10-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: NQXCIYJNIGDPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0122368
• LogD (pH = 7.4): -0.24191083
• Log P: -5.3852133E-4
• Molar Refractivity: 109.0532 cm^3
• Polarizability: 41.6332 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: 0.27
• LOG S: -3.86
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7