N-(1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

• ChemBase ID: 483292
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1ncc(c1)NC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C27H32N4O5/c1-34-23-9-11-24(12-10-23)36-19-20-6-5-13-30(16-20)27(33)18-31-17-22(15-28-31)29-26(32)14-21-7-3-4-8-25(21)35-2/h3-4,7-12,15,17,20H,5-6,13-14,16,18-19H2,1-2H3,(H,29,32)
• InChIKey: DQBOEJOITIMHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• IUPAC Traditional name: N-(1-{2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide
• Synonyms: N-[1-(2-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(2-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703778
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4305577
• LogD (pH = 7.4): 2.4305544
• Log P: 2.4305751
• Molar Refractivity: 147.8763 cm^3
• Polarizability: 52.145725 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.04
• LOG S: -5.65
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 8