3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase ID: 551930
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCC(=C)C)ccc2)CC1
• Canonical SMILES: CC(=C)CNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)16-23-22(26)18-5-4-6-21(15-18)27-20-9-13-25(14-10-20)19-7-11-24(3)12-8-19/h4-6,15,19-20H,1,7-14,16H2,2-3H3,(H,23,26)
• InChIKey: JUKOQQAKUKMTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC Traditional name: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide
• Synonyms: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-(2-methyl-2-propen-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0616062
• LogD (pH = 7.4): -0.49968627
• Log P: 1.9181143
• Molar Refractivity: 110.8432 cm^3
• Polarizability: 42.819412 Å^3
• Polar Surface Area: 44.81 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: 2.26
• LOG S: -3.49
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6