3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

• ChemBase ID: 639120
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(nc[nH]c1C)CNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCc1nc[nH]c1C
• InChI: InChI=1S/C22H32N4O2/c1-16-20(25-15-24-16)13-23-21(27)17-6-5-7-19(12-17)28-18-8-10-26(11-9-18)14-22(2,3)4/h5-7,12,15,18H,8-11,13-14H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: VNSFJZVMNCJXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• Synonyms: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7621745
• LogD (pH = 7.4): 0.5019328
• Log P: 2.4260373
• Molar Refractivity: 112.2846 cm^3
• Polarizability: 43.059914 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.39
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7