4-{[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azetidin-3-yl]oxy}benzoic acid

• ChemBase ID: 466004
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CC)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-2-19-9-13(5-8-16(19)21)17(22)20-10-15(11-20)25-14-6-3-12(4-7-14)18(23)24/h3-4,6-7,13,15H,2,5,8-11H2,1H3,(H,23,24)
• InChIKey: GXUPJPKEQIJQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azetidin-3-yl]oxy}benzoic acid
• IUPAC Traditional name: 4-{[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azetidin-3-yl]oxy}benzoic acid
• Synonyms: 4-({1-[(1-ethyl-6-oxo-3-piperidinyl)carbonyl]-3-azetidinyl}oxy)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3546133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5192329
• LogD (pH = 7.4): -2.268191
• Log P: 0.65437955
• Molar Refractivity: 89.7153 cm^3
• Polarizability: 34.622128 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.56
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5