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

• ChemBase ID: 628933
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)CNC(=O)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CNC(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-17(28)23-16-22(30)26-14-11-19(12-15-26)27-20(10-13-24-27)25-21(29)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,13,19H,5,8-9,11-12,14-16H2,1H3,(H,23,28)(H,25,29)
• InChIKey: YXWYTBWJFNBPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.728116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5999269
• LogD (pH = 7.4): 0.59999883
• Log P: 0.60000163
• Molar Refractivity: 125.5274 cm^3
• Polarizability: 43.576775 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -4.67
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8