2-(5-acetylthiophen-3-yl)-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 371926
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-14(22)17-10-15(12-24-17)11-18(23)21-7-3-2-4-16(21)5-8-20-9-6-19-13-20/h6,9-10,12-13,16H,2-5,7-8,11H2,1H3
• InChIKey: ALRPTNOBUOXUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-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): 1.066125
• LogD (pH = 7.4): 1.5302974
• Log P: 1.5989524
• 摩尔折射率: 94.892 cm^3
• 极化性: 36.210205 Å^3
• 极化表面积: 55.2 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: 1.3
• LOG S: -2.83
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6