3-(prop-2-en-1-yl)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 419163
• Molecular Formular: C14H19NO2S
• Molecular Mass: 265.37116
• Monoisotopic Mass: 265.11364985
• SMILES: C1(C(=O)O)(CN(Cc2sccc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cccs1)C(=O)O
• InChI: InChI=1S/C14H19NO2S/c1-2-6-14(13(16)17)7-4-8-15(11-14)10-12-5-3-9-18-12/h2-3,5,9H,1,4,6-8,10-11H2,(H,16,17)
• InChIKey: FHYFMLYVMYJJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-1-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(2-thienylmethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 0.46736884
• Molar Refractivity: 73.4656 cm^3
• Polarizability: 28.463776 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.103071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45409822
• LogD (pH = 7.4): 0.46700403

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -5.59
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1