2-(5-acetylthiophen-3-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 412060
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H21N3O2S/c1-12(21)15-9-13(11-23-15)10-16(22)20-6-3-14(4-7-20)17-18-5-8-19(17)2/h5,8-9,11,14H,3-4,6-7,10H2,1-2H3
• InChIKey: APTFTTHXBTTXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5240153
• LogD (pH = 7.4): 1.187272
• Log P: 1.2199055
• 摩尔折射率: 90.3623 cm^3
• 极化性: 34.295414 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.15
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4