3-(3-methylbut-2-en-1-yl)-1-[2-(2H-1,2,3-triazol-2-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 489247
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: C1(C(=O)O)(CN(C(=O)Cn2nccn2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)Cn1nccn1)C(=O)O)C
• InChI: InChI=1S/C15H22N4O3/c1-12(2)4-6-15(14(21)22)5-3-9-18(11-15)13(20)10-19-16-7-8-17-19/h4,7-8H,3,5-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: ZYCADTDYNIMORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-[2-(2H-1,2,3-triazol-2-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-[2-(1,2,3-triazol-2-yl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-(2H-1,2,3-triazol-2-ylacetyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0312066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63558966
• LogD (pH = 7.4): -2.2969341
• Log P: 0.8439766
• Molar Refractivity: 93.5207 cm^3
• Polarizability: 30.999352 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -2.95
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5