2-{4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 583665
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H27N3O3/c1-13-4-3-5-14(2)18(13)25-16-10-22(11-16)19(24)15-6-8-21(9-7-15)12-17(20)23/h3-5,15-16H,6-12H2,1-2H3,(H2,20,23)
• InChIKey: WVQQMGSFKAZUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.049284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59690267
• LogD (pH = 7.4): 0.90964305
• Log P: 1.1338649
• Molar Refractivity: 96.2282 cm^3
• Polarizability: 37.286858 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.76
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5