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

• ChemBase ID: 666660
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2nc(c[nH]2)C)C)cc1)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C22H28N4O3/c1-15-13-23-20(24-15)14-25(2)21(27)16-5-7-18(8-6-16)29-19-9-11-26(12-10-19)22(28)17-3-4-17/h5-8,13,17,19H,3-4,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: SKDQOTVETSTZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32929665
• LogD (pH = 7.4): 0.9383987
• Log P: 0.9576034
• Molar Refractivity: 110.0004 cm^3
• Polarizability: 42.033028 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -4.69
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6