3-(3-methylbut-2-en-1-yl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 582326
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: C1(CN(C(=O)c2[nH]nnc2)CCC1)(C(=O)O)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1[nH]nnc1)C(=O)O)C
• InChI: InChI=1S/C14H20N4O3/c1-10(2)4-6-14(13(20)21)5-3-7-18(9-14)12(19)11-8-15-17-16-11/h4,8H,3,5-7,9H2,1-2H3,(H,20,21)(H,15,16,17)
• InChIKey: ZLNDDNMFDUDVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9634175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.51563823
• LogD (pH = 7.4): -3.191461
• Log P: 1.1147256
• Molar Refractivity: 78.7822 cm^3
• Polarizability: 28.98368 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.04
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4