4-[1-(4-carboxybutanoyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 739066
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: N1(C(=O)CCCC(=O)O)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)CCCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21NO5/c19-15(4-1-5-16(20)21)18-10-2-3-14(11-18)12-6-8-13(9-7-12)17(22)23/h6-9,14H,1-5,10-11H2,(H,20,21)(H,22,23)
• InChIKey: MUVVVIUZCHJFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-carboxybutanoyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(4-carboxybutanoyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(4-carboxybutanoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Log P: 1.6932211
• Molar Refractivity: 83.7184 cm^3
• Polarizability: 32.1202 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.8793185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8539379
• LogD (pH = 7.4): -4.271532

供应商提供(Chembridge)

• Log P: 1.99
• LOG S: -3.23
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2