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

• ChemBase ID: 856309
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H26N4O2S/c1-16-5-3-4-6-20(16)23(29)25-22-7-10-24-27(22)19-8-11-26(12-9-19)14-18-13-21(17(2)28)30-15-18/h3-7,10,13,15,19H,8-9,11-12,14H2,1-2H3,(H,25,29)
• InChIKey: UNSNOSHSSLHROC-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-methylbenzamide
• IUPAC Traditional name: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• Synonyms: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.182365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.669109
• LogD (pH = 7.4): 3.1257377
• Log P: 3.3175113
• Molar Refractivity: 132.1458 cm^3
• Polarizability: 45.276264 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: 2.39
• LOG S: -5.44
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6