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

• ChemBase ID: 774445
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)O)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C25H30N4O4/c1-32-22-9-8-18(16-21(22)30)17-28-14-11-20(12-15-28)29-23(10-13-26-29)27-25(31)24(33-2)19-6-4-3-5-7-19/h3-10,13,16,20,24,30H,11-12,14-15,17H2,1-2H3,(H,27,31)
• InChIKey: NBLMHKWAEWIJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.85669
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.51060116
• LogD (pH = 7.4): 2.2377846
• Log P: 2.7804577
• Molar Refractivity: 138.3968 cm^3
• Polarizability: 48.625595 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.06
• LOG S: -4.58
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6