N-[1-(1-cyclopropanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

• ChemBase ID: 731366
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-21(8-4-7-17-5-2-1-3-6-17)24-20-11-14-23-26(20)19-12-15-25(16-13-19)22(28)18-9-10-18/h1-3,5-6,11,14,18-19H,4,7-10,12-13,15-16H2,(H,24,27)
• InChIKey: YQTSVBWFGZMOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 41.620785 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.485006
• LogD (pH = 7.4): 2.4850798
• Log P: 2.4850812
• Molar Refractivity: 120.1231 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -5.88