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

• ChemBase ID: 317699
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: n1cn(cc1)CCCNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCCCn1ccnc1
• InChI: InChI=1S/C23H34N4O2/c1-23(2,3)17-26-13-8-20(9-14-26)29-21-7-4-6-19(16-21)22(28)25-10-5-12-27-15-11-24-18-27/h4,6-7,11,15-16,18,20H,5,8-10,12-14,17H2,1-3H3,(H,25,28)
• InChIKey: FYYDPIXNKGPONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.23
• LOG S: -4.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 116.8956 cm^3
• Polarizability: 44.981956 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.601007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3293778
• LogD (pH = 7.4): 0.6033364
• Log P: 2.5058877