3-(2-methoxyethyl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 381722
• Molecular Formular: C17H25NO4S
• Molecular Mass: 339.4497
• Monoisotopic Mass: 339.15042929
• SMILES: C1(C(=O)O)(CN(C(=O)CCCc2sccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCCc1cccs1)C(=O)O
• InChI: InChI=1S/C17H25NO4S/c1-22-11-9-17(16(20)21)8-4-10-18(13-17)15(19)7-2-5-14-6-3-12-23-14/h3,6,12H,2,4-5,7-11,13H2,1H3,(H,20,21)
• InChIKey: JMRJMJGQFMLLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[4-(thiophen-2-yl)butanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[4-(2-thienyl)butanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9018154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7941062
• LogD (pH = 7.4): 0.028548954
• Log P: 2.4894712
• Molar Refractivity: 89.2369 cm^3
• Polarizability: 34.658566 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.59
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8