1-[2-(oxolan-2-ylmethoxy)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 546367
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)COCC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)COCC1CCCO1
• InChI: InChI=1S/C16H23N3O5/c20-14(12-23-11-13-3-1-10-24-13)18-8-4-16(5-9-18,15(21)22)19-7-2-6-17-19/h2,6-7,13H,1,3-5,8-12H2,(H,21,22)
• InChIKey: PAXDMNPPPFZHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(oxolan-2-ylmethoxy)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(oxolan-2-ylmethoxy)acetyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-[(tetrahydrofuran-2-ylmethoxy)acetyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.5162 cm^3
• Polarizability: 32.855114 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.5867126
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3184216
• LogD (pH = 7.4): -3.7476475
• Log P: -0.5329615

供应商提供(Chembridge)

• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: -0.1
• LOG S: -2.88