3-(2-methoxyethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 568350
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)cc(sc1)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1csc(c1)C)C(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-11-8-12(9-21-11)13(17)16-6-3-4-15(10-16,14(18)19)5-7-20-2/h8-9H,3-7,10H2,1-2H3,(H,18,19)
• InChIKey: YWTVJNZQEVDZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[(5-methyl-3-thienyl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.616808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1979672
• LogD (pH = 7.4): -0.5786718
• Log P: 2.13359
• Molar Refractivity: 81.1017 cm^3
• Polarizability: 30.72751 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.51
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5