1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 618877
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CC1C=CCC1
• InChI: InChI=1S/C16H21N3O3/c20-14(12-13-4-1-2-5-13)18-10-6-16(7-11-18,15(21)22)19-9-3-8-17-19/h1,3-4,8-9,13H,2,5-7,10-12H2,(H,21,22)
• InChIKey: OXZRVGSDCLNURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclopent-2-en-1-ylacetyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7463417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9079584
• LogD (pH = 7.4): -2.4341927
• Log P: 0.750003
• Molar Refractivity: 93.101 cm^3
• Polarizability: 31.136587 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: 1.52
• LOG S: -2.71
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4