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

• ChemBase ID: 491393
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)C2CN(CC(=O)N)CCC2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H25N3O4/c1-24-14-5-2-6-15(8-14)25-16-10-21(11-16)18(23)13-4-3-7-20(9-13)12-17(19)22/h2,5-6,8,13,16H,3-4,7,9-12H2,1H3,(H2,19,22)
• InChIKey: JAELQCLBGNTWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.9804538
• LogD (pH = 7.4): -0.30643904
• Log P: 0.10525825
• Molar Refractivity: 92.455 cm^3
• Polarizability: 36.295692 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.970176
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.31
• LOG S: -3.31
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1