3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 563639
• Molecular Formular: C18H25NO4S
• Molecular Mass: 351.4604
• Monoisotopic Mass: 351.15042929
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)c2c(sc1)CCCC2
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1csc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C18H25NO4S/c1-23-10-8-18(17(21)22)7-4-9-19(12-18)16(20)14-11-24-15-6-3-2-5-13(14)15/h11H,2-10,12H2,1H3,(H,21,22)
• InChIKey: FHBOWTPIDIQLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6537747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1692443
• LogD (pH = 7.4): 0.39164084
• Log P: 3.0724227
• Molar Refractivity: 93.4657 cm^3
• Polarizability: 35.420242 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: 2.45
• LOG S: -3.85
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5