1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 546452
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1(n(cnc1)C1CCCC1)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cncn1C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H27N3O2/c1-2-8-18(17(22)23)9-5-10-20(13-18)12-16-11-19-14-21(16)15-6-3-4-7-15/h2,11,14-15H,1,3-10,12-13H2,(H,22,23)
• InChIKey: RUGNLBPWTWYOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3-cyclopentylimidazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4122941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20029955
• LogD (pH = 7.4): 0.011262401
• Log P: 0.010840566
• Molar Refractivity: 90.7179 cm^3
• Polarizability: 35.020523 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -5.45
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6