1-(cyclohex-3-ene-1-carbonyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 356164
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)C(=O)C1CCC=CC1)C(=O)O)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)16-8-11-22(20-16)19(18(24)25)9-12-21(13-10-19)17(23)15-6-4-3-5-7-15/h3-4,8,11,14-15H,5-7,9-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: PCGZAPYLNNDQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-ene-1-carbonyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclohex-3-ene-1-carbonyl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclohex-3-en-1-ylcarbonyl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.018774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9703554
• LogD (pH = 7.4): -0.67569304
• Log P: 2.313235
• Molar Refractivity: 106.9198 cm^3
• Polarizability: 36.561584 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.25
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4