3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase ID: 352278
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: C1(=O)N(CCNC(=O)c2cc(OC3CCN(CC(C)(C)C)CC3)ccc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C22H34N4O3/c1-22(2,3)16-25-11-7-18(8-12-25)29-19-6-4-5-17(15-19)20(27)23-9-13-26-14-10-24-21(26)28/h4-6,15,18H,7-14,16H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: PNWWUKMXEBLMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• Synonyms: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.350507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7992649
• LogD (pH = 7.4): -0.33069134
• Log P: 1.5031455
• Molar Refractivity: 113.9844 cm^3
• Polarizability: 43.879753 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -4.78
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8