N-[1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 529142
• 分子式: C23H26N4O3S2
• 平均质量: 470.60754
• 单一同位素质量: 470.14463271
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC(CC1)C(c1cccs1)O)CSc1ccccc1
• InChI: InChI=1S/C23H26N4O3S2/c28-21(16-32-19-5-2-1-3-6-19)25-18-13-24-27(14-18)15-22(29)26-10-8-17(9-11-26)23(30)20-7-4-12-31-20/h1-7,12-14,17,23,30H,8-11,15-16H2,(H,25,28)
• InChIKey: QUPQJHPEGUDXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-[1-(2-{4-[hydroxy(2-thienyl)methyl]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.535522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2244315
• LogD (pH = 7.4): 2.2244186
• Log P: 2.2244492
• 摩尔折射率: 139.645 cm^3
• 极化性: 48.761707 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -5.5
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8