N-[3-(1H-imidazol-1-yl)propyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 420605
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(C(=O)NCCCn2cncc2)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCCCn1cncc1
• InChI: InChI=1S/C21H28N4O4/c1-28-15-20(26)25-12-7-17(8-13-25)29-19-6-3-2-5-18(19)21(27)23-9-4-11-24-14-10-22-16-24/h2-3,5-6,10,14,16-17H,4,7-9,11-13,15H2,1H3,(H,23,27)
• InChIKey: QMOOKGCCXKATKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5964798
• LogD (pH = 7.4): -0.13230893
• Log P: -0.063643515
• Molar Refractivity: 109.4779 cm^3
• Polarizability: 41.711246 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.23
• LOG S: -3.69
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8