1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 405729
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C1(C(=O)O)(CN(C(=O)CCn2c(ncc2)CC)CCC1)CC=C(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-4-16-20-10-13-21(16)12-7-17(23)22-11-5-8-19(14-22,18(24)25)9-6-15(2)3/h6,10,13H,4-5,7-9,11-12,14H2,1-3H3,(H,24,25)
• InChIKey: QQFGJJXKJVOWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(2-ethylimidazol-1-yl)propanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2547364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97038597
• LogD (pH = 7.4): 0.56740826
• Log P: 0.94316906
• Molar Refractivity: 97.3072 cm^3
• Polarizability: 37.29245 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.95
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7