3-(3-methylbut-2-en-1-yl)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 600785
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: C1(CN(C(=O)c2cscc2)CCC1)(C(=O)O)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1ccsc1)C(=O)O)C
• InChI: InChI=1S/C16H21NO3S/c1-12(2)4-7-16(15(19)20)6-3-8-17(11-16)14(18)13-5-9-21-10-13/h4-5,9-10H,3,6-8,11H2,1-2H3,(H,19,20)
• InChIKey: LVDJORCUOSEZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-(thiophene-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-(3-thienylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6625743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.156355
• LogD (pH = 7.4): 0.37862694
• Log P: 3.0518582
• Molar Refractivity: 83.9661 cm^3
• Polarizability: 31.655504 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.94
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4