N-{1-[1-(2-cyclopropylacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 563554
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CC2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CC1CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c28-22(8-4-7-18-5-2-1-3-6-18)25-21-11-14-24-27(21)20-12-15-26(16-13-20)23(29)17-19-9-10-19/h1-3,5-6,11,14,19-20H,4,7-10,12-13,15-17H2,(H,25,28)
• InChIKey: PUAAGBYSDGCEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6736076
• LogD (pH = 7.4): 2.6736813
• Log P: 2.6736825
• Molar Refractivity: 124.6982 cm^3
• Polarizability: 43.461437 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -4.83
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8