N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase ID: 656891
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nocc1)CCOc1ccccc1
• InChI: InChI=1S/C21H25N5O3/c27-21(10-14-28-19-4-2-1-3-5-19)23-20-6-11-22-26(20)18-7-12-25(13-8-18)16-17-9-15-29-24-17/h1-6,9,11,15,18H,7-8,10,12-14,16H2,(H,23,27)
• InChIKey: PFFXOLIEEPJMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[1-(3-isoxazolylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23811986
• LogD (pH = 7.4): 1.5529041
• Log P: 1.6793201
• Molar Refractivity: 120.7227 cm^3
• Polarizability: 41.492752 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.43
• LOG S: -4.36
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8