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

• ChemBase ID: 768042
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nocc1)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c27-21(7-6-17-4-2-1-3-5-17)23-20-8-12-22-26(20)19-9-13-25(14-10-19)16-18-11-15-28-24-18/h1-5,8,11-12,15,19H,6-7,9-10,13-14,16H2,(H,23,27)
• InChIKey: VGMCIVXIZHAKQH-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-phenylpropanamide
• IUPAC Traditional name: N-{2-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-{1-[1-(3-isoxazolylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.3841 cm^3
• Polarizability: 40.798756 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.518041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7630699
• LogD (pH = 7.4): 2.0778852
• Log P: 2.2043123

供应商提供(Chembridge)

• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -4.78