N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-chlorobenzamide

• ChemBase ID: 720509
• Molecular Formular: C22H23ClN4O2S
• Molecular Mass: 442.96162
• Monoisotopic Mass: 442.12302468
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H23ClN4O2S/c1-15(28)20-12-16(14-30-20)13-26-10-7-17(8-11-26)27-21(6-9-24-27)25-22(29)18-4-2-3-5-19(18)23/h2-6,9,12,14,17H,7-8,10-11,13H2,1H3,(H,25,29)
• InChIKey: RRRWGVVMWAFXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-chlorobenzamide
• IUPAC Traditional name: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-chlorobenzamide
• Synonyms: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7597755
• LogD (pH = 7.4): 3.2163763
• Log P: 3.4081345
• Molar Refractivity: 131.9094 cm^3
• Polarizability: 45.420483 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -5.6
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6