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

• ChemBase编号: 391613
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O2S/c1-17(28)21-13-19(16-30-21)15-26-11-8-20(9-12-26)27-22(7-10-24-27)25-23(29)14-18-5-3-2-4-6-18/h2-7,10,13,16,20H,8-9,11-12,14-15H2,1H3,(H,25,29)
• InChIKey: WZEUFAYMYRWRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.396563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1349953
• LogD (pH = 7.4): 2.5921643
• Log P: 2.7842553
• 摩尔折射率: 131.156 cm^3
• 极化性: 45.374687 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7