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

• ChemBase编号: 743832
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H20N2O2S/c1-13(21)17-9-14(12-23-17)10-18(22)20-8-3-2-6-16(20)15-5-4-7-19-11-15/h4-5,7,9,11-12,16H,2-3,6,8,10H2,1H3
• InChIKey: GBWQMVFERPKZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 1-{4-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-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): 2.0702696
• LogD (pH = 7.4): 2.1379132
• Log P: 2.1388664
• 摩尔折射率: 90.5418 cm^3
• 极化性: 34.797623 Å^3
• 极化表面积: 50.27 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: 1.57
• LOG S: -1.64
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4