2-(5-acetylthiophen-3-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 749339
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1csc(c1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H23NO3S/c1-15(23)20-11-17(14-26-20)12-21(25)22-9-5-8-18(13-22)19(24)10-16-6-3-2-4-7-16/h2-4,6-7,11,14,18H,5,8-10,12-13H2,1H3
• InChIKey: ZIALJYLBXMWOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethanone
• 别名: 1-{1-[(5-acetyl-3-thienyl)acetyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 14.795983
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1149158
• LogD (pH = 7.4): 3.1149158
• Log P: 3.1149158
• 摩尔折射率: 102.7748 cm^3
• 极化性: 39.452377 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.85
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 6