4-[1-(2-butoxyacetyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 382167
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)COCCCC)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCCCOCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-2-3-11-23-13-17(20)19-10-4-5-16(12-19)14-6-8-15(9-7-14)18(21)22/h6-9,16H,2-5,10-13H2,1H3,(H,21,22)
• InChIKey: DGIGBXONFFIUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-butoxyacetyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(2-butoxyacetyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(butoxyacetyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1285418
• LogD (pH = 7.4): -0.5456645
• Log P: 2.5735672
• Molar Refractivity: 88.5511 cm^3
• Polarizability: 34.091236 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.43
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7