1-[(2R)-oxolane-2-carbonyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 789867
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C1(n2nc(cc2)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@H]1CCCO1
• InChI: InChI=1S/C17H25N3O4/c1-12(2)13-5-8-20(18-13)17(16(22)23)6-9-19(10-7-17)15(21)14-4-3-11-24-14/h5,8,12,14H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t14-/m1/s1
• InChIKey: SCAWWTONURIBOT-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R)-oxolane-2-carbonyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-isopropylpyrazol-1-yl)-1-[(2R)-oxolane-2-carbonyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[(2R)-tetrahydrofuran-2-ylcarbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.909769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45018533
• LogD (pH = 7.4): -2.046367
• Log P: 0.99107075
• Molar Refractivity: 98.3407 cm^3
• Polarizability: 33.866653 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: 0.9
• LOG S: -2.41
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4