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

• ChemBase ID: 448655
• Molecular Formular: C27H31N5O
• Molecular Mass: 441.56794
• Monoisotopic Mass: 441.25286064
• SMILES: c1(cn(c2c1cccc2)CC)CN1CCC(n2c(NC(=O)Cc3ccccc3)ccn2)CC1
• Canonical SMILES: CCn1cc(c2c1cccc2)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O/c1-2-31-20-22(24-10-6-7-11-25(24)31)19-30-16-13-23(14-17-30)32-26(12-15-28-32)29-27(33)18-21-8-4-3-5-9-21/h3-12,15,20,23H,2,13-14,16-19H2,1H3,(H,29,33)
• InChIKey: WVWAHUOFGJRPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4099865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7684626
• LogD (pH = 7.4): 2.3386946
• Log P: 3.9929724
• Molar Refractivity: 144.5951 cm^3
• Polarizability: 51.817078 Å^3
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -7.15
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 6