2-methoxy-2-phenyl-N-{1-[1-(3-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase ID: 441475
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCc1ccccc1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)CCCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-32-25(22-12-6-3-7-13-22)26(31)28-24-14-17-27-30(24)23-15-19-29(20-16-23)18-8-11-21-9-4-2-5-10-21/h2-7,9-10,12-14,17,23,25H,8,11,15-16,18-20H2,1H3,(H,28,31)
• InChIKey: NTMJGOXSKULUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-phenyl-N-{1-[1-(3-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC Traditional name: 2-methoxy-2-phenyl-N-{2-[1-(3-phenylpropyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• Synonyms: 2-methoxy-2-phenyl-N-{1-[1-(3-phenylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6756042
• LogD (pH = 7.4): 2.1492467
• Log P: 3.9749243
• Molar Refractivity: 139.3087 cm^3
• Polarizability: 49.115005 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -5.9
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8