5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 329110
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(sc2)C(=O)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C21H27N3O4S/c1-5-21(19(27)24(11-13(2)3)20(28)22-21)16-6-8-23(9-7-16)18(26)15-10-17(14(4)25)29-12-15/h10,12,16H,2,5-9,11H2,1,3-4H3,(H,22,28)
• InChIKey: BUESULCZYXPECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(5-acetyl-3-thienyl)carbonyl]-4-piperidinyl}-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.053439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9543146
• LogD (pH = 7.4): 1.9542204
• Log P: 1.9543158
• 摩尔折射率: 110.8736 cm^3
• 极化性: 42.152794 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.24
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5