N-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 846657
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1OCCC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-22(9-8-18-5-2-1-3-6-18)24-21-10-13-23-26(21)19-11-14-25(15-12-19)17-20-7-4-16-28-20/h1-3,5-6,10,13,19-20H,4,7-9,11-12,14-17H2,(H,24,27)
• InChIKey: HYPLWIGQTHRAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: 3-phenyl-N-{1-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6217766
• LogD (pH = 7.4): 1.0606711
• Log P: 2.452411
• Molar Refractivity: 122.1064 cm^3
• Polarizability: 42.54947 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.12
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7