N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 494981
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-17(2)15-28-21-8-4-3-7-20(21)24-22(26)25-12-9-19(10-13-25)27-16-18-6-5-11-23-14-18/h3-8,11,14,19H,1,9-10,12-13,15-16H2,2H3,(H,24,26)
• InChIKey: GLOQEOAPRFGRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.869432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.54954
• LogD (pH = 7.4): 2.60885
• Log P: 2.6096895
• Molar Refractivity: 110.2302 cm^3
• Polarizability: 42.00606 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -3.16
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7