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

• ChemBase编号: 385686
• 分子式: C19H24ClN3O3S
• 平均质量: 409.93016
• 单一同位素质量: 409.12269032
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccs2)Cl)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C19H24ClN3O3S/c1-4-19(17(25)23(11-12(2)3)18(26)21-19)13-5-8-22(9-6-13)16(24)15-14(20)7-10-27-15/h7,10,13H,2,4-6,8-9,11H2,1,3H3,(H,21,26)
• InChIKey: JZTXEZBLYNORNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3-chloro-2-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: 10.629112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0007098
• LogD (pH = 7.4): 3.0004597
• Log P: 3.0007129
• 摩尔折射率: 105.2756 cm^3
• 极化性: 40.32867 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.29
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4