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

• ChemBase ID: 791925
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)[C@@H]2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)[C@H]1CCCO1
• InChI: InChI=1S/C16H25N3O2/c1-11(2)13-10-14(18-17-13)12-5-7-19(8-6-12)16(20)15-4-3-9-21-15/h10-12,15H,3-9H2,1-2H3,(H,17,18)/t15-/m1/s1
• InChIKey: IHZBXCPZJXXFPR-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6522155
• LogD (pH = 7.4): 1.6529989
• Log P: 1.6530089
• Molar Refractivity: 82.2194 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: 1.39
• LOG S: -2.51
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3