5-ethyl-3-(2-methylprop-2-en-1-yl)-5-(1-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 435175
• 分子式: C25H38N4O2S
• 平均质量: 458.65982
• 单一同位素质量: 458.27154748
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2scc(c2)CN2CCCCC2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C25H38N4O2S/c1-4-25(23(30)29(15-19(2)3)24(31)26-25)21-8-12-28(13-9-21)17-22-14-20(18-32-22)16-27-10-6-5-7-11-27/h14,18,21H,2,4-13,15-17H2,1,3H3,(H,26,31)
• InChIKey: NUEGIRZSFDVNPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7004108
• LogD (pH = 7.4): 1.6906903
• Log P: 3.8318355
• 摩尔折射率: 130.8264 cm^3
• 极化性: 50.6906 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.08
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7