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

• ChemBase ID: 743676
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H27N3O3/c1-2-14-4-3-5-16(10-14)25-17-11-22(12-17)19(24)15-6-8-21(9-7-15)13-18(20)23/h3-5,10,15,17H,2,6-9,11-13H2,1H3,(H2,20,23)
• InChIKey: GEEBDTRSDGQLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.049284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.66575545
• LogD (pH = 7.4): 0.84079033
• Log P: 1.0650121
• Molar Refractivity: 95.788 cm^3
• Polarizability: 37.360447 Å^3
• Polar Surface Area: 75.87 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: 1.29
• LOG S: -2.82
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6