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

• ChemBase ID: 518442
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C1(C(=O)O)(CN(C(=O)CCCc2c[nH]nc2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)CCCc1c[nH]nc1)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3/c1-14(2)7-9-18(17(23)24)8-4-10-21(13-18)16(22)6-3-5-15-11-19-20-12-15/h7,11-12H,3-6,8-10,13H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: CFUYXAJKIBEQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4198866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3282694
• LogD (pH = 7.4): -0.43031663
• Log P: 2.444903
• Molar Refractivity: 93.8011 cm^3
• Polarizability: 35.52495 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -4.05
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7