4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 571224
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)[C@H]2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C)[C@@H]1CCCO1
• InChI: InChI=1S/C18H27N3O4/c1-17(2,3)14-6-9-21(19-14)18(16(23)24)7-10-20(11-8-18)15(22)13-5-4-12-25-13/h6,9,13H,4-5,7-8,10-12H2,1-3H3,(H,23,24)/t13-/m0/s1
• InChIKey: NONSRIHRIIYSBJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2S)-tetrahydrofuran-2-ylcarbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9484882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15323022
• LogD (pH = 7.4): -1.4650302
• Log P: 1.5793871
• Molar Refractivity: 102.8417 cm^3
• Polarizability: 35.69663 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.81
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4