3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzamide

• ChemBase ID: 661227
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCc3n(ccn3)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1nccn1C)C1CC1
• InChI: InChI=1S/C22H28N4O3/c1-25-14-11-23-20(25)7-10-24-21(27)17-3-2-4-19(15-17)29-18-8-12-26(13-9-18)22(28)16-5-6-16/h2-4,11,14-16,18H,5-10,12-13H2,1H3,(H,24,27)
• InChIKey: LQQHGQWIIVJXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.595767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3429545
• LogD (pH = 7.4): 1.0269198
• Log P: 1.0632459
• Molar Refractivity: 110.1083 cm^3
• Polarizability: 42.03017 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.61
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7