1-[4-(1H-imidazol-1-yl)butanoyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 538439
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C1(C(=O)O)(CN(C(=O)CCCn2cncc2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)CCCn1cncc1)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3/c1-15(2)6-8-18(17(23)24)7-4-11-21(13-18)16(22)5-3-10-20-12-9-19-14-20/h6,9,12,14H,3-5,7-8,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: DFRDNENYQMXLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4714737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91829336
• LogD (pH = 7.4): 0.21447352
• Log P: 0.8593822
• Molar Refractivity: 92.9946 cm^3
• Polarizability: 35.531956 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: 2.21
• LOG S: -3.52
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7