3-(3-methylbut-2-en-1-yl)-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 646134
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: C1(CN(C(=O)c2ncsc2)CCC1)(C(=O)O)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1ncsc1)C(=O)O)C
• InChI: InChI=1S/C15H20N2O3S/c1-11(2)4-6-15(14(19)20)5-3-7-17(9-15)13(18)12-8-21-10-16-12/h4,8,10H,3,5-7,9H2,1-2H3,(H,19,20)
• InChIKey: XEEZLLZRNVFOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.307646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0986456
• LogD (pH = 7.4): -0.6413716
• Log P: 2.3160594
• Molar Refractivity: 81.6967 cm^3
• Polarizability: 30.816935 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.14
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4