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

• ChemBase ID: 861828
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nocc1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c28-22(8-4-7-18-5-2-1-3-6-18)24-21-9-13-23-27(21)20-10-14-26(15-11-20)17-19-12-16-29-25-19/h1-3,5-6,9,12-13,16,20H,4,7-8,10-11,14-15,17H2,(H,24,28)
• InChIKey: UHCVTJFAODZUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.207632
• LogD (pH = 7.4): 2.522452
• Log P: 2.648881
• Molar Refractivity: 123.9851 cm^3
• Polarizability: 42.638428 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -5.07
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8