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

• ChemBase ID: 407155
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C1(C(=O)O)(CN(Cc2ncc[nH]2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1ncc[nH]1)C(=O)O)C
• InChI: InChI=1S/C15H23N3O2/c1-12(2)4-6-15(14(19)20)5-3-9-18(11-15)10-13-16-7-8-17-13/h4,7-8H,3,5-6,9-11H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: OPADETVUKLPONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4411883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.66947174
• LogD (pH = 7.4): -0.7594785
• Log P: -0.66881126
• Molar Refractivity: 78.813 cm^3
• Polarizability: 30.308533 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -5.36
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5