N-{1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 853751
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(n(ncc1)C1CCN(CC(C)(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-18(2,3)13-21-9-5-15(6-10-21)22-16(4-8-19-22)20-17(23)14-7-11-24-12-14/h4,8,14-15H,5-7,9-13H2,1-3H3,(H,20,23)
• InChIKey: KZYGXCFDDNBJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(2,2-dimethylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8591019
• LogD (pH = 7.4): -0.5271176
• Log P: 1.509562
• Molar Refractivity: 106.6668 cm^3
• Polarizability: 36.64441 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.49
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5