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

• ChemBase ID: 422020
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C(=O)C2CN(C(=O)C)CCC2)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-12(21)19-8-2-3-14(9-19)17(22)20-10-16(11-20)25-15-6-4-13(5-7-15)18(23)24/h4-7,14,16H,2-3,8-11H2,1H3,(H,23,24)
• InChIKey: MBILLZDOEPCBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1-acetylpiperidine-3-carbonyl)azetidin-3-yl]oxy}benzoic acid
• IUPAC Traditional name: 4-{[1-(1-acetylpiperidine-3-carbonyl)azetidin-3-yl]oxy}benzoic acid
• Synonyms: 4-({1-[(1-acetyl-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): -0.6972464
• LogD (pH = 7.4): -2.4462047
• Log P: 0.47636607
• Molar Refractivity: 89.6124 cm^3
• Polarizability: 34.622128 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.49
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4