2,2-dimethyl-N-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 667131
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCOCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-18(2,3)17(23)20-16-4-9-19-22(16)15-5-10-21(11-6-15)14-7-12-24-13-8-14/h4,9,14-15H,5-8,10-13H2,1-3H3,(H,20,23)
• InChIKey: JCUXHDZWZHFDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{1-[1-(oxan-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{2-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-3-yl}propanamide
• Synonyms: 2,2-dimethyl-N-{1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8743414
• LogD (pH = 7.4): -0.6042317
• Log P: 1.5156358
• Molar Refractivity: 106.7067 cm^3
• Polarizability: 36.644405 Å^3
• Polar Surface Area: 59.39 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: 0.35
• LOG S: -3.66
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4