N-(1-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

• ChemBase ID: 839426
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H30N4O3/c1-19(31)22-10-6-7-20(17-22)18-29-15-12-23(13-16-29)30-24(11-14-27-30)28-26(32)25(33-2)21-8-4-3-5-9-21/h3-11,14,17,23,25H,12-13,15-16,18H2,1-2H3,(H,28,32)
• InChIKey: SSNRMMIIRZDYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxy-2-phenylacetamide
• Synonyms: N-{1-[1-(3-acetylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.707498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76547223
• LogD (pH = 7.4): 2.420064
• Log P: 2.799342
• Molar Refractivity: 140.3555 cm^3
• Polarizability: 49.231953 Å^3
• Polar Surface Area: 76.46 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 2.32
• LOG S: -5.04
• Polar Surface Area: 76.46 Å^2