1-{3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 436337
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C20H28N2O4/c1-3-15-6-4-8-17(10-15)26-18-12-22(13-18)20(24)16-7-5-9-21(11-16)19(23)14-25-2/h4,6,8,10,16,18H,3,5,7,9,11-14H2,1-2H3
• InChIKey: BCIUZCQTJSROQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 3-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-1-(methoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830074
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6026515
• LogD (pH = 7.4): 1.6026517
• Log P: 1.6026517
• Molar Refractivity: 98.4518 cm^3
• Polarizability: 38.378517 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.44
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6