3-(3-methoxypropyl)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 512227
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: N1(C(=O)c2cscc2)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1cscc1)C(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-20-8-3-6-15(14(18)19)5-2-7-16(11-15)13(17)12-4-9-21-10-12/h4,9-10H,2-3,5-8,11H2,1H3,(H,18,19)
• InChIKey: IYBWRJGQHAYNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-(3-thienylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5424995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9305255
• LogD (pH = 7.4): -0.8420062
• Log P: 1.9322978
• Molar Refractivity: 80.6464 cm^3
• Polarizability: 30.803652 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.32
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6