1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(5-acetylthiophen-3-yl)ethan-1-one

• ChemBase编号: 829198
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: c1(scc(c1)CC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)C(=O)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H23NO3S/c1-15(23)19-12-17(14-26-19)13-20(25)22-10-8-21(9-11-22,16(2)24)18-6-4-3-5-7-18/h3-7,12,14H,8-11,13H2,1-2H3
• InChIKey: BDALCOPKCUZXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(5-acetylthiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(5-acetylthiophen-3-yl)ethanone
• 别名: 1-{4-[2-(4-acetyl-4-phenyl-1-piperidinyl)-2-oxoethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.921581
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.814487
• LogD (pH = 7.4): 2.814487
• Log P: 2.814487
• 摩尔折射率: 102.8029 cm^3
• 极化性: 39.451416 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5