N-[2-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide

• ChemBase ID: 817561
• Molecular Formular: C26H31FN4O2
• Molecular Mass: 450.5483432
• Monoisotopic Mass: 450.24310447
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCCC1CCNC(=O)C)c1ccccc1
• InChI: InChI=1S/C26H31FN4O2/c1-19(32)28-14-13-21-8-6-7-15-30(21)17-20-18-31(22-9-4-3-5-10-22)29-26(20)24-12-11-23(33-2)16-25(24)27/h3-5,9-12,16,18,21H,6-8,13-15,17H2,1-2H3,(H,28,32)
• InChIKey: AKWQHKRSABAQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-2-yl)ethyl]acetamide
• Synonyms: N-[2-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0678855
• LogD (pH = 7.4): 2.8024478
• Log P: 4.0105233
• Molar Refractivity: 128.4774 cm^3
• Polarizability: 50.950794 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.71
• LOG S: -4.96
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7