1-(1H-imidazol-4-ylmethyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 544179
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C1(C(=O)O)(CN(Cc2nc[nH]c2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1c[nH]cn1)C(=O)O)C
• InChI: InChI=1S/C15H23N3O2/c1-12(2)4-6-15(14(19)20)5-3-7-18(10-15)9-13-8-16-11-17-13/h4,8,11H,3,5-7,9-10H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: NUAOHZHJLVBYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.4672637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7850468
• LogD (pH = 7.4): -0.8040776
• Log P: -0.7768264
• Molar Refractivity: 78.9638 cm^3
• Polarizability: 30.307747 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -4.84