1-(oxolane-3-carbonyl)-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 518498
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)C2COCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)C1COCC1
• InChI: InChI=1S/C16H25N3O2/c1-11(2)14-9-15(18-17-14)12-3-6-19(7-4-12)16(20)13-5-8-21-10-13/h9,11-13H,3-8,10H2,1-2H3,(H,17,18)
• InChIKey: SPNGKUYUUSWIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-3-carbonyl)-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-(oxolane-3-carbonyl)piperidine
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-(tetrahydrofuran-3-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3409277
• LogD (pH = 7.4): 1.3417113
• Log P: 1.3417213
• Molar Refractivity: 82.4754 cm^3
• Polarizability: 31.446959 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.59
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3