2-(5-acetylthiophen-3-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 496273
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21N3O3S/c1-11(22)16-6-13(10-25-16)7-18(24)21-5-3-4-14(9-21)15-8-17(23)20-12(2)19-15/h6,8,10,14H,3-5,7,9H2,1-2H3,(H,19,20,23)
• InChIKey: ZHANQZGWJYRMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 11.996634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1741922
• LogD (pH = 7.4): 2.1741927
• Log P: 2.1742036
• 摩尔折射率: 96.0907 cm^3
• 极化性: 36.328415 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.11
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4