1-(cyclohex-3-ene-1-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 640833
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)C1CCC=CC1
• InChI: InChI=1S/C16H21N3O3/c20-14(13-5-2-1-3-6-13)18-11-7-16(8-12-18,15(21)22)19-10-4-9-17-19/h1-2,4,9-10,13H,3,5-8,11-12H2,(H,21,22)
• InChIKey: PXBNXGQBESJGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-ene-1-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclohex-3-ene-1-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclohex-3-en-1-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8487358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5509616
• LogD (pH = 7.4): -2.130901
• Log P: 1.1125174
• Molar Refractivity: 93.1269 cm^3
• Polarizability: 31.136587 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.8
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3