2-methoxy-1-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 539338
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H26N2O4/c1-14-5-3-7-16(9-14)25-17-11-21(12-17)19(23)15-6-4-8-20(10-15)18(22)13-24-2/h3,5,7,9,15,17H,4,6,8,10-13H2,1-2H3
• InChIKey: LHXZUGCYPHEPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: 1-(methoxyacetyl)-3-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830074
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1580828
• LogD (pH = 7.4): 1.158083
• Log P: 1.158083
• Molar Refractivity: 93.8508 cm^3
• Polarizability: 36.54294 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -2.89
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5