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

• ChemBase ID: 856877
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2OCCC2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c27-21(9-8-17-5-2-1-3-6-17)24-20-10-13-23-26(20)18-11-14-25(15-12-18)22(28)19-7-4-16-29-19/h1-3,5-6,10,13,18-19H,4,7-9,11-12,14-16H2,(H,24,27)
• InChIKey: IHVMBQGYGXYARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: 3-phenyl-N-{1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7042738
• LogD (pH = 7.4): 1.7043471
• Log P: 1.7043484
• Molar Refractivity: 121.8626 cm^3
• Polarizability: 42.324287 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -4.94
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6