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

• ChemBase ID: 526767
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCCn2cncc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C21H28N4O4/c1-28-15-8-20(26)25-11-6-19(7-12-25)29-18-4-2-17(3-5-18)21(27)23-10-14-24-13-9-22-16-24/h2-5,9,13,16,19H,6-8,10-12,14-15H2,1H3,(H,23,27)
• InChIKey: JMJWEVZHEACIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41831347
• LogD (pH = 7.4): 0.046023246
• Log P: 0.11340948
• Molar Refractivity: 109.3119 cm^3
• Polarizability: 41.70851 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: 0.21
• LOG S: -3.85
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8