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

• ChemBase ID: 827629
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)C2CN(C3CCCC3)CCC2)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c24-20(16-4-3-11-22(12-16)17-5-1-2-6-17)23-13-19(14-23)27-18-9-7-15(8-10-18)21(25)26/h7-10,16-17,19H,1-6,11-14H2,(H,25,26)
• InChIKey: YGZVZNVLRHCSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 101.7544 cm^3
• Polarizability: 39.673767 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.3546114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15109819
• LogD (pH = 7.4): -0.12728798
• Log P: -0.12738633

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.46