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

• ChemBase ID: 679329
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2sccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1cccs1)C(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-20-8-6-15(14(18)19)5-3-7-16(11-15)13(17)10-12-4-2-9-21-12/h2,4,9H,3,5-8,10-11H2,1H3,(H,18,19)
• InChIKey: JHIUZGKFBUBCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.7791862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8045784
• LogD (pH = 7.4): -0.97098047
• Log P: 1.6003339
• Molar Refractivity: 79.8809 cm^3
• Polarizability: 30.998402 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.6