4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 433064
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)CC1COCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1COCC1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H29N3O3/c1-17(2,3)15-4-8-21(19-15)18(16(22)23)6-9-20(10-7-18)12-14-5-11-24-13-14/h4,8,14H,5-7,9-13H2,1-3H3,(H,22,23)
• InChIKey: XBJQNNXNPBBEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(tetrahydrofuran-3-ylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6213613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.65176785
• LogD (pH = 7.4): -0.6481262
• Log P: -0.6475517
• Molar Refractivity: 103.4245 cm^3
• Polarizability: 35.96626 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -5.56